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3-Methylamino-1-(2-thienyl)-1-propanol
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Name

3-Methylamino-1-(2-thienyl)-1-propanol

 EINECS 601-437-5
CAS No. 116539-55-0 Density 1.128 g/cm3
PSA 60.50000 LogP 1.78190
Solubility N/A Melting Point 72.0 to 76.0 °C
Formula C8H13NOS Boiling Point 294.288 °C at 760 mmHg
Molecular Weight 171.263 Flash Point 131.781 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 116539-55-0 (3-Methylamino-1-(2-thienyl)-1-propanol) Hazard Symbols N/A
Synonyms

2-Thiophenemethanol,a-[2-(methylamino)ethyl]-, (S)-;(1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-ol;(S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol;(S)-3-Methylamino-1-(2-thienyl)-1-propanol;N-Methyl-(S)-(-)-3-Hydroxy-3-(2-thiophen)propylamine;3-Methylamino-1-(2-thienyl)-1-propanol;N-methyl-3-hydroxy-3-(2-thienyl)-3-aminopropane;(S)-3-MethylaMino-1-(thiophene-2-yl)propan-1-ol;

Article Data 48

3-Methylamino-1-(2-thienyl)-1-propanol Synthetic route

1035456-55-3

C8H13NO2S

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
Stage #1: C8H13NO2S With acetic acid; zinc In water at 50℃; for 1.5h;
Stage #2: With sodium hydroxide In water		100%
603959-56-4

(S)-3-hydroxy-N-methyl-3-(thiophen-2-yl)propanamide

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With borane-THF In tetrahydrofuran at 20℃; for 4h; Reagent/catalyst;98%
Stage #1: (S)-3-hydroxy-N-methyl-3-(thiophen-2-yl)propanamide With sodium tetrahydroborate; iodine In tetrahydrofuran at 20℃; for 4.33333h; Heating / reflux;
Stage #2: With sodium hydroxide; water In tetrahydrofuran; water; butanone at 64℃; for 0.333333h;		91%
With lithium aluminium tetrahydride In tetrahydrofuran Heating / reflux;80%
74-89-5

methylamine

556801-68-4

(S)-3-hydroxy-3-(2-thienyl)propyl methanesulfonate

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
In tetrahydrofuran; water at 65℃; for 3h;94%

N-methyl-3-(thien-2-yl)-3-morpholino-propylamine hydrochloride

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With Rh[((S,S)-BenzP*)(cod)]SbF6; hydrogen; caesium carbonate; zinc(II) chloride In methanol at 20℃; under 19001.3 Torr; for 20h; Reagent/catalyst; Solvent; Autoclave; enantioselective reaction;94%
With hydrogen; potassium carbonate; [Rh{(SC,RP)-duanphos}(norbornadiene)]SbF6 In methanol at 20℃; under 7500.6 Torr; for 12h;93%
With [Rh((S,S)-QuinoxP*)(cod)]SbF6; potassium tert-butylate; hydrogen; zinc(II) iodide In tetrahydrofuran at 25℃; under 15001.5 Torr; for 12h; Reagent/catalyst; enantioselective reaction;83%
1204210-39-8

(S)-3-(N-trifluoroacetyl-N-methyl)amino-1-(2-thienyl)propan-1-ol

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With water; sodium carbonate In methanol at 20℃; for 4h;94%
1146978-94-0

(S)-[3-methoxy(methyl)amino]-1-(2-thienyl)propan-1-ol

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With hydrogen; Raney-nickel In methanol at 50℃; for 12h; Autoclave;90.8%
Raney-nickel In methanol at 50℃; for 12h; Autoclave;
597581-29-8

((S)-3-Hydroxy-3-thiophen-2-yl-propyl)-carbamic acid ethyl ester

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran for 1.5h; Heating;88%

salt of (S)-(-)-3-N-methylamino-1-(2-thienyl)-1-propanol and (-)-2,3:4,6-di-O-isopropylidene-2-keto-L-gulonic acid

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane; water for 0.25h; Product distribution / selectivity;87%
164071-56-1

(S)-3-chloro-1-(thiophen-2-yl)propan-1-ol

74-89-5

methylamine

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With chloro-trimethyl-silane In methanol; water at 80℃; for 8h; Reagent/catalyst;85%
654062-24-5

(S)-3-methyl-6-(2-thienyl)-1,3-oxazinan-2-one

116539-55-0

(S)-3-methylamino-1-(2-thienyl)-1-propanol

Conditions
ConditionsYield
With water; lithium hydroxide In methanol for 8h; Reflux;84%

3-Methylamino-1-(2-thienyl)-1-propanol Specification

The 3-Methylamino-1-(2-thienyl)-1-propanol, with the CAS registry number 116539-55-0, has the systematic name of (1S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol. And the molecular formula of the chemical is C8H13NOS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.5 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 48.585 cm3; (15)Molar Volume: 151.814 cm3; (16)Polarizability: 19.261×10-24cm3; (17)Surface Tension: 43.53 dyne/cm; (18)Density: 1.128 g/cm3; (19)Flash Point: 131.781 °C; (20)Enthalpy of Vaporization: 56.385 kJ/mol; (21)Boiling Point: 294.288 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H](c1sccc1)CCNC
(2)InChI: InChI=1/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
(3)InChIKey: YEJVVFOJMOHFRL-ZETCQYMHBE

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