CAS No.162515-68-6,2-[1-(Mercaptomethyl)cyclopropyl]acetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162515-68-6
Name:	2-[1-(Mercaptomethyl)cyclopropyl]acetic acid
Article Data:	10

Formula:	C₆H₁₀O₂S
Molecular Weight:	146.21
Synonyms:	1-(Mercaptomethyl)cyclopropaneaceticacid;[1-(Mercaptomethyl)cyclopropyl]acetic acid;2-[1-(mercaptomethyl)cyclopropyl acetic acid;
EINECS:	420-240-3
Density:	1.229 g/cm³
Melting Point:	42-45 °C
Boiling Point:	290.1 °C at 760 mmHg
Flash Point:	129.249 °C
Appearance:	off-white solid
Hazard Symbols:	Xi
Risk Codes:	21/22-34-43-51/53-20/21/22
Safety:	22-26-36/37/39-45-61
PSA:	76.10000
LogP:	1.17110

Synthetic route

: 152922-73-1
2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
With water; potassium hydroxide at 0 - 20℃; for 3h;	93%
Stage #1: 2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester With methanol; sodium hydroxide; water at 70 - 80℃; for 2h; Stage #2: With hydrogenchloride; water at 40℃; pH=3.0 - ~ 4.0;

: 1314940-03-8
C6H9ClO2

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Stage #1: C6H9ClO2 With thiourea In water for 3h; Reflux; Stage #2: With sodium hydroxide In water for 2h; Reflux;	91.6%

: 1-(isothiuroniummethyl)cyclopropaneacetonitrile hydrobromide

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
With sodium hydroxide Reflux;	91.4%
Stage #1: 1-(isothiuroniummethyl)cyclopropaneacetonitrile hydrobromide With sodium hydroxide; water for 14h; Heating / reflux; Stage #2: With formic acid In water at -5 - 5℃; pH=3.5 - 4.0;	76.7%

: 1015076-74-0
C15H19NO2S

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Stage #1: C15H19NO2S With potassium hydroxide; water at 120℃; for 14h; Stage #2: With hydrogenchloride; water In diethyl ether Product distribution / selectivity;	80%
With water In tetrahydrofuran at 80℃; Product distribution / selectivity;	50%

: 152922-72-0
1-(Acetylthiomethyl)cyclopropaneacetonitrile

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide In toluene	11.99 g (82%)

: 855473-50-6
1-bromomethylcyclopropyl acetic acid methyl ester

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 2: potassium carbonate; methanol / 6 h / Reflux 3: phosphorus tribromide / dichloromethane / 0 - 10 °C 4: acetonitrile / Reflux 5: sodium hydroxide / Reflux View Scheme

: 1-cyanomethylcyclopropyl acetic acid methyl ester

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium carbonate; methanol / 6 h / Reflux 2: phosphorus tribromide / dichloromethane / 0 - 10 °C 3: acetonitrile / Reflux 4: sodium hydroxide / Reflux View Scheme

: 152922-71-9
1-(hydroxymethyl)cyclopropaneacetonitrile

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: phosphorus tribromide / dichloromethane / 0 - 10 °C 2: acetonitrile / Reflux 3: sodium hydroxide / Reflux View Scheme

: 39590-81-3
[1-(hydroxymethyl)cyclopropyl]methanol

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1.1: sulphate-doped anatase / tetrahydrofuran / 45 - 55 °C 2.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere 2.2: 0.5 h 3.1: phosphorus tribromide / dichloromethane / 0 - 20 °C 4.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 5.1: potassium carbonate; methanol / 6 h / Reflux 6.1: phosphorus tribromide / dichloromethane / 0 - 10 °C 7.1: acetonitrile / Reflux 8.1: sodium hydroxide / Reflux View Scheme

Yield

Multi-step reaction with 8 steps
1.1: sulphate-doped anatase / tetrahydrofuran / 45 - 55 °C
2.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere
2.2: 0.5 h
3.1: phosphorus tribromide / dichloromethane / 0 - 20 °C
4.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C
5.1: potassium carbonate; methanol / 6 h / Reflux
6.1: phosphorus tribromide / dichloromethane / 0 - 10 °C
7.1: acetonitrile / Reflux
8.1: sodium hydroxide / Reflux
View Scheme

: 6-bromomethyl-5,7-dioxaspiro[2.5]octane

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere 1.2: 0.5 h 2.1: phosphorus tribromide / dichloromethane / 0 - 20 °C 3.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 4.1: potassium carbonate; methanol / 6 h / Reflux 5.1: phosphorus tribromide / dichloromethane / 0 - 10 °C 6.1: acetonitrile / Reflux 7.1: sodium hydroxide / Reflux View Scheme

Yield

Multi-step reaction with 7 steps
1.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere
1.2: 0.5 h
2.1: phosphorus tribromide / dichloromethane / 0 - 20 °C
3.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C
4.1: potassium carbonate; methanol / 6 h / Reflux
5.1: phosphorus tribromide / dichloromethane / 0 - 10 °C
6.1: acetonitrile / Reflux
7.1: sodium hydroxide / Reflux
View Scheme

Raw Materials

Downstream Products

Total:187 Page 1 of 5 1 2 3 4 5 Next>>

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Specification

The systematic name of Cyclopropaneaceticacid, 1-(mercaptomethyl)- is [1-(sulfanylmethyl)cyclopropyl]acetic acid. With the CAS registry number 162515-68-6, it is also named as [1-(Mercaptomethyl)cyclopropyl]acetic acid; 2-(1-(mercaptomethyl)cyclopropyl)acetic acid. The product's categories are carboxylic acids, organic acids, (intermediate of montelukast), metal isotopes, sulfur & selenium compounds and ring systems. It is off-white solid which is irritative. And it is used as an intermediate of Montelukast.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.538; (12)Molar Refractivity: 37.222 cm3; (13)Molar Volume: 118.981 cm3; (14)Polarizability: 14.756 10-24cm3; (15)Surface Tension: 56.787 dyne/cm; (16)Enthalpy of Vaporization: 58.251 kJ/mol; (17)Vapour Pressure: 0.001 mmHg at 25°C.

People can use the following data to convert to the molecule structure. SMILES: O=C(O)CC1(CS)CC1; InChI: InChI=1/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8); InChIKey: VFAXPOVKNPTBTM-UHFFFAOYAL. Cyclopropaneaceticacid, 1-(mercaptomethyl)- has many suppliers, such as Nantong Chem-land Co., Ltd. and Shanghai Qiao Chemical Science Co., Ltd..