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2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)is a chemical compound belonging to the benzopyran class. It is a derivative of 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid, characterized by the (2S)stereochemistry. 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)holds potential in pharmaceutical research and drug development due to its unique structural features and possible biological activity. The stereochemistry plays a crucial role in determining its interactions and activities within biological systems, which may lead to the discovery of new drugs or treatments upon further investigation of its pharmacological properties.

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  • 129101-36-6 Structure
  • Basic information

    1. Product Name: 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-
    2. Synonyms: 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-;(S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;(2S)-6-Fluoro-2-[(2S)-oxiran-2-yl)-3,4-dihydro-2H – chromene (Isomer - A )
    3. CAS NO:129101-36-6
    4. Molecular Formula: C10H9FO3
    5. Molecular Weight: 196
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 129101-36-6.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 358.0±42.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.364±0.06 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 3.05±0.20(Predicted)
    10. CAS DataBase Reference: 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-(129101-36-6)
    12. EPA Substance Registry System: 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-(129101-36-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 129101-36-6(Hazardous Substances Data)

129101-36-6 Usage

Uses

Used in Pharmaceutical Research and Drug Development:
2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)is utilized as a key compound in pharmaceutical research and drug development for its potential biological activity and unique structural features. The specific (2S)stereochemistry allows for targeted interactions within biological systems, which can be harnessed to develop new therapeutic agents.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)serves as a valuable building block for the synthesis of novel compounds with potential therapeutic applications. Its structural properties and stereochemistry can be manipulated to create new molecules with improved pharmacological profiles.
Used in Drug Design:
2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)is employed in drug design to create molecules with specific biological targets. Its unique stereochemistry and structural features enable the development of drugs with enhanced selectivity, potency, and reduced side effects.
Used in Biochemical Studies:
2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)is also used in biochemical studies to investigate its interactions with various biological macromolecules, such as proteins and nucleic acids. Understanding these interactions can provide insights into the molecular mechanisms underlying its potential therapeutic effects and guide the optimization of its pharmacological properties.

Check Digit Verification of cas no

The CAS Registry Mumber 129101-36-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,9,1,0 and 1 respectively; the second part has 2 digits, 3 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 129101-36:
(8*1)+(7*2)+(6*9)+(5*1)+(4*0)+(3*1)+(2*3)+(1*6)=96
96 % 10 = 6
So 129101-36-6 is a valid CAS Registry Number.

129101-36-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name (2S)-6-Fluoro-2-chromanecarboxylic acid

1.2 Other means of identification

Product number -
Other names (+)-(S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:129101-36-6 SDS

129101-36-6Synthetic route

6-fluoro-4H-chromene-2-carboxylic acid

6-fluoro-4H-chromene-2-carboxylic acid

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
With C63H78IrNOP(2+)*C32H12BF24(1-); hydrogen; caesium carbonate In methanol at 60℃; under 4560.31 Torr; for 12h; Autoclave; enantioselective reaction;99%
(S)-methyl 6-fluorochroman-2-carboxylate
1219915-01-1

(S)-methyl 6-fluorochroman-2-carboxylate

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Stage #1: (S)-methyl 6-fluorochroman-2-carboxylate With sodium hydroxide In tetrahydrofuran; methanol; water at 0 - 20℃; for 6h; Schlenk technique;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water Schlenk technique;
95%
5-fluoro-2-hydroxybenzaldehyde
347-54-6

5-fluoro-2-hydroxybenzaldehyde

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 10 steps
1.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 20 °C / Schlenk technique
2.1: potassium tert-butylate / tetrahydrofuran / 0 °C / Schlenk technique
3.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
4.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
5.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
6.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
7.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
8.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
9.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
10.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
10.2: Schlenk technique
View Scheme
Multi-step reaction with 10 steps
1.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 20 °C / Schlenk technique
2.1: potassium tert-butylate / tetrahydrofuran / 0 °C / Schlenk technique
3.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
4.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
5.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
6.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
7.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
8.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
9.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
10.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
10.2: Schlenk technique
View Scheme
2-[2-(benzyloxy)-5-fluorophenyl]ethan-1-ol

2-[2-(benzyloxy)-5-fluorophenyl]ethan-1-ol

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
2.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
3.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
4.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
5.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
6.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
6.2: Schlenk technique
View Scheme
Multi-step reaction with 6 steps
1.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
2.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
3.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
4.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
5.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
6.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
6.2: Schlenk technique
View Scheme
C16H15FO2

C16H15FO2

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
2.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
3.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
4.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
5.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
6.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
7.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
8.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
8.2: Schlenk technique
View Scheme
Multi-step reaction with 8 steps
1.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
2.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
3.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
4.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
5.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
6.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
7.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
8.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
8.2: Schlenk technique
View Scheme
C15H14FIO

C15H14FIO

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
2.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
3.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
4.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
5.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
5.2: Schlenk technique
View Scheme
Multi-step reaction with 5 steps
1.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
2.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
3.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
4.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
5.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
5.2: Schlenk technique
View Scheme
C13H15FO4

C13H15FO4

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
2.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
3.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
3.2: Schlenk technique
View Scheme
Multi-step reaction with 3 steps
1.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
2.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
3.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
3.2: Schlenk technique
View Scheme
methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate

methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
2.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
2.2: Schlenk technique
View Scheme
Multi-step reaction with 2 steps
1.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
2.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
2.2: Schlenk technique
View Scheme
2-(benzyloxy)-5-fluorobenzaldehyde
312314-37-7

2-(benzyloxy)-5-fluorobenzaldehyde

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1.1: potassium tert-butylate / tetrahydrofuran / 0 °C / Schlenk technique
2.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
3.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
4.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
5.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
6.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
7.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
8.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
9.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
9.2: Schlenk technique
View Scheme
Multi-step reaction with 9 steps
1.1: potassium tert-butylate / tetrahydrofuran / 0 °C / Schlenk technique
2.1: hydrogenchloride / tetrahydrofuran; water / Schlenk technique; Reflux
3.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
4.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
5.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
6.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
7.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
8.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
9.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
9.2: Schlenk technique
View Scheme
2-(2-(benzyloxy)-5-fluorophenyl)acetaldehyde

2-(2-(benzyloxy)-5-fluorophenyl)acetaldehyde

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
2.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
3.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
4.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
5.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
6.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
7.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
7.2: Schlenk technique
View Scheme
Multi-step reaction with 7 steps
1.1: sodium tetrahydroborate / methanol / 0 - 20 °C / Schlenk technique
2.1: 1H-imidazole; iodine; triphenylphosphine / dichloromethane / 20 °C / Schlenk technique
3.1: sodium hydride / mineral oil; tetrahydrofuran / Inert atmosphere; Schlenk technique; Reflux
4.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
5.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
6.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
7.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
7.2: Schlenk technique
View Scheme
C20H21FO4

C20H21FO4

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
2.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
3.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; C35H30N2O2 / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
4.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
4.2: Schlenk technique
View Scheme
Multi-step reaction with 4 steps
1.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 3040.2 Torr / Schlenk technique
2.1: triethylamine; Methanesulfonyl azide / acetonitrile / 20 °C / Schlenk technique
3.1: tetrakis(actonitrile)copper(I) hexafluorophosphate; C23H22N2O2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / dichloromethane / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique; Glovebox
4.1: sodium hydroxide / methanol; tetrahydrofuran; water / 6 h / 0 - 20 °C / Schlenk technique
4.2: Schlenk technique
View Scheme
6-fluoro-3,4-dihydro-2H-benzopyran-2-carboxylic acid ethyl ester

6-fluoro-3,4-dihydro-2H-benzopyran-2-carboxylic acid ethyl ester

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: n-butyllithium; diisopropylamine / tetrahydrofuran; hexane / 1 h / -78 - -30 °C / Inert atmosphere
1.2: 3 h / -78 - 20 °C / Inert atmosphere
2.1: dihydrogen peroxide / tetrahydrofuran; hexane / 3 h / 0 °C / Inert atmosphere
3.1: sodium hydroxide / water; methanol / 5 h / 50 °C
4.1: caesium carbonate; hydrogen; C63H78IrNOP(2+)*C32H12BF24(1-) / methanol / 12 h / 60 °C / 4560.31 Torr / Autoclave
View Scheme
C18H17FO3Se

C18H17FO3Se

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dihydrogen peroxide / tetrahydrofuran; hexane / 3 h / 0 °C / Inert atmosphere
2: sodium hydroxide / water; methanol / 5 h / 50 °C
3: caesium carbonate; hydrogen; C63H78IrNOP(2+)*C32H12BF24(1-) / methanol / 12 h / 60 °C / 4560.31 Torr / Autoclave
View Scheme
methyl 6-fluoro-4H-chromene-2-carboxylate

methyl 6-fluoro-4H-chromene-2-carboxylate

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide / water; methanol / 5 h / 50 °C
2: caesium carbonate; hydrogen; C63H78IrNOP(2+)*C32H12BF24(1-) / methanol / 12 h / 60 °C / 4560.31 Torr / Autoclave
View Scheme
1,1'-oxybis(2-bromo-ethane)
5414-19-7

1,1'-oxybis(2-bromo-ethane)

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C24H24F2O7

C24H24F2O7

Conditions
ConditionsYield
With calcium oxide In dimethyl sulfoxide at 160℃; for 5h;90%
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

1,2-bis(2-chloroethoxy)ethane
112-26-5

1,2-bis(2-chloroethoxy)ethane

C26H28F2O8

C26H28F2O8

Conditions
ConditionsYield
With potassium hydroxide In N,N-dimethyl-formamide; toluene at 150℃; for 5h;86%
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

3-oxa-1,5-dichloropentane
111-44-4

3-oxa-1,5-dichloropentane

C24H24F2O7

C24H24F2O7

Conditions
ConditionsYield
With sodium hydrogencarbonate In toluene at 100℃; for 5.5h;85%
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

1,4-dichlorobutane
110-56-5

1,4-dichlorobutane

C24H24F2O6

C24H24F2O6

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 5h;82%
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

N-[(2S)-4-amino-2-hydroxybicyclo[2.2.2]octan-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[(2S)-4-amino-2-hydroxybicyclo[2.2.2]octan-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

(2S)-N-{(3S)-4-[2-(4-chloro-3-fluorophenoxy)acetamido]-3-hydroxybicyclo[2.2.2]octan-1-yl}-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxamide

(2S)-N-{(3S)-4-[2-(4-chloro-3-fluorophenoxy)acetamido]-3-hydroxybicyclo[2.2.2]octan-1-yl}-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxamide

Conditions
ConditionsYield
With triethylamine; HATU In N,N-dimethyl-formamide30%
With triethylamine; HATU In N,N-dimethyl-formamide30%
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

(+)-(S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbonyl chloride

(+)-(S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbonyl chloride

Conditions
ConditionsYield
With thionyl chloride In toluene at 65 - 70℃;
With thionyl chloride In toluene at 65 - 70℃;
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

2-chloro-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanone
1219915-00-0

2-chloro-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanone

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: pivaloyl chloride; dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 20 - 50 °C / Large scale
2: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
4: acetic acid; hydrogenchloride / water / 7 h / 30 - 40 °C / Large scale
View Scheme
Multi-step reaction with 5 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
4: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
5: acetic acid; hydrogenchloride / water / 7 h / 30 - 40 °C / Large scale
View Scheme
Multi-step reaction with 4 steps
1.1: dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.33 h / 20 - 25 °C / Large scale
1.2: 20 - 50 °C / Large scale
2.1: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3.1: sulfuryl dichloride; sodium phosphate / ethyl acetate / 10 - 20 °C
4.1: hydrogenchloride / water; ethyl acetate; acetic acid / 3 h / 40 °C
View Scheme
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

(R)-2-chloro-1-((S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
1315508-93-0

(R)-2-chloro-1-((S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: pivaloyl chloride; dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 20 - 50 °C / Large scale
2: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
4: acetic acid; hydrogenchloride / water / 7 h / 30 - 40 °C / Large scale
5: isopropyl alcohol; NAD; (R)-selective alcohol dehydrogenase / aq. buffer / 24 h / 0 - 25 °C / pH 6.99 / Enzymatic reaction
View Scheme
Multi-step reaction with 6 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
4: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
5: acetic acid; hydrogenchloride / water / 7 h / 30 - 40 °C / Large scale
6: isopropyl alcohol; NAD; (R)-selective alcohol dehydrogenase / aq. buffer / 24 h / 0 - 25 °C / pH 6.99 / Enzymatic reaction
View Scheme
Multi-step reaction with 5 steps
1.1: dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.33 h / 20 - 25 °C / Large scale
1.2: 20 - 50 °C / Large scale
2.1: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3.1: sulfuryl dichloride; sodium phosphate / ethyl acetate / 10 - 20 °C
4.1: hydrogenchloride / water; ethyl acetate; acetic acid / 3 h / 40 °C
5.1: hydrogenchloride; NAD; triethanolamine; zinc(II) chloride / isopropyl alcohol; water; glycerol / 24 h / 0 - 25 °C / pH 6.99 / Enzymatic reaction
View Scheme
Multi-step reaction with 6 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
4: sulfuryl dichloride; sodium phosphate / ethyl acetate / 10 - 20 °C
5: hydrogenchloride / water; ethyl acetate; acetic acid / 3 h / 40 °C
6: hydrogenchloride; NAD; triethanolamine; zinc(II) chloride / isopropyl alcohol; water; glycerol / 24 h / 0 - 25 °C / pH 6.99 / Enzymatic reaction
View Scheme
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C16H15FO6

C16H15FO6

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
View Scheme
Multi-step reaction with 2 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
View Scheme
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C16H19FO4

C16H19FO4

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: pivaloyl chloride; dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 20 - 50 °C / Large scale
2: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1.1: dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.33 h / 20 - 25 °C / Large scale
1.2: 20 - 50 °C / Large scale
2.1: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
View Scheme
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C16H18ClFO4

C16H18ClFO4

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: pivaloyl chloride; dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 20 - 50 °C / Large scale
2: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
View Scheme
Multi-step reaction with 4 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
4: sodium phosphate; sulfuryl dichloride / ethyl acetate / 10 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1.1: dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.33 h / 20 - 25 °C / Large scale
1.2: 20 - 50 °C / Large scale
2.1: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
3.1: sulfuryl dichloride; sodium phosphate / ethyl acetate / 10 - 20 °C
View Scheme
Multi-step reaction with 4 steps
1: thionyl chloride / toluene / 65 - 70 °C
2: pyridine / dichloromethane / 6 h / 0 - 25 °C
3: trifluoroacetic acid / acetonitrile / 7 h / 50 - 55 °C / Large scale
4: sulfuryl dichloride; sodium phosphate / ethyl acetate / 10 - 20 °C
View Scheme
cycl-isopropylidene malonate
2033-24-1

cycl-isopropylidene malonate

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C16H15FO6

C16H15FO6

Conditions
ConditionsYield
With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 50℃; Large scale;
Stage #1: cycl-isopropylidene malonate; (S)-6-fluorochroman-2-carboxylic acid With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 25℃; for 0.333333h; Large scale;
Stage #2: With pivaloyl chloride In acetonitrile at 20 - 50℃; Large scale;
(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

1,5-dichloropentane
628-76-2

1,5-dichloropentane

C25H26F2O6

C25H26F2O6

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide; toluene at 80℃; for 6h;1.7 g
1 ,6-dibromohexane
629-03-8

1 ,6-dibromohexane

(S)-6-fluorochroman-2-carboxylic acid
129101-36-6

(S)-6-fluorochroman-2-carboxylic acid

C26H28F2O6

C26H28F2O6

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide at 140℃; for 4.5h;1.7 g

129101-36-6Relevant articles and documents

Iridium-catalyzed enantioselective hydrogenation of unsaturated heterocyclic acids

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Spiral binding: A highly enantioselective hydrogenation of unsaturated heterocyclic acids has been developed by using chiral iridium/spirophosphino oxazoline catalysts (see scheme; BArF-=tetrakis[3,5- bis(trifluoromethyl)phenyl]borate, Boc=tert-butoxycarbonyl). This reaction provided an efficient method for the preparation of optically active heterocyclic acids with excellent enantioselectivities. Copyright

Enantioselective copper-catalyzed intramolecular phenolic O-H bond insertion: Synthesis of chiral 2-carboxy dihydrobenzofurans, dihydrobenzopyrans, and tetrahydrobenzooxepines

Song, Xiao-Guang,Zhu, Shou-Fei,Xie, Xiu-Lan,Zhou, Qi-Lin

supporting information, p. 2555 - 2558 (2013/04/10)

Efficient: A copper-catalyzed enantioselective intramolecular insertion of carbenoids into phenolic O-H bonds has been developed. This method can be used for the synthesis of the title compounds in high yields and excellent enantioselectivities under mild and neutral conditions (see scheme). NaBAr F=sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate. Copyright

Method of lowering the blood pressure

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A method of potentiating the effects of blood pressure reducing agents in warm-blooded animals, said method comprising administering to said warm-blooded animals of an effective amount of a blood pressure reducing agent and a 2,2′-iminobisethanol derivative.

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