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CAS No.: | 72679-02-8 |
---|---|
Name: | (S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H12O3S |
Molecular Weight: | 224.28 |
Synonyms: | 3-benzoylsulfanyl-2-methyl-propanoic acid;(S)-3-(Benzoylthio)-2-methylpropionic acid;S-(-)-3-benzoylthio-2-methylpropionic acid;S-(-)-3-benzoylthio-2-methyl propionic acid; |
EINECS: | 276-764-6 |
Density: | 1.249 g/cm3 |
Melting Point: | 61-63oC |
Boiling Point: | 367.5 °C at 760 mmHg |
Flash Point: | 176 °C |
PSA: | 79.67000 |
LogP: | 2.28070 |
benzoyl chloride
(2S)-2-methyl-3-sulfanylpropanoic acid
(2S)-3-(benzoylthio)-2-methylpropionic acid
Conditions | Yield |
---|---|
With sodium hydroxide In water Inert atmosphere; | 71.9% |
(D)-3-(Benzoylthio)-2-methylpropanoic acid
(2S)-3-(benzoylthio)-2-methylpropionic acid
4-nitro-phenol
(2S)-3-(benzoylthio)-2-methylpropionic acid
Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 4h; | 87% |
With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 4h; | |
In dichloromethane |
potassium tert-butylate
(4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid t-butyl ester
(2S)-3-(benzoylthio)-2-methylpropionic acid
(2S)-3-benzoylthio-2-methylpropionyl chloride
Conditions | Yield |
---|---|
With thionyl chloride In tetrahydrofuran; ethyl acetate | 73.9% |
(2S)-3-(benzoylthio)-2-methylpropionic acid
Conditions | Yield |
---|---|
With thionyl chloride In tetrahydrofuran | 71.3% |
(2S)-3-(benzoylthio)-2-methylpropionic acid
tert.-butyl (4S)-1-benzyl-2-oxo-imidazolidine-4-carboxylate
tert.-butyl (4S)-1-benzyl-3-[(2S)-3-benzoylthio-2-methylpropionyl]-2-oxo-imidazolidine-4-carboxylate
Conditions | Yield |
---|---|
With thionyl chloride In tetrahydrofuran | 70.7% |
(2S)-3-(benzoylthio)-2-methylpropionic acid
Conditions | Yield |
---|---|
With thionyl chloride In tetrahydrofuran | 68.4% |
(4R)-2-(2-Thienyl)-1,3-thiazolidine-4-carboxylic acid
(2S)-3-(benzoylthio)-2-methylpropionic acid
(4R)-3-[(2S)-S-Benzoyl-3-mercapto-2-methylpropanoyl]-2-(2-thienyl)-4-thiazolidinecarboxylic acid
Conditions | Yield |
---|---|
With triethylamine; isobutyl chloroformate 1) tetrahydrofuran, RT, 10 min, 2) water, RT, 30 min; Yield given. Multistep reaction; |
(2S)-3-(benzoylthio)-2-methylpropionic acid
(2S)-3-benzoylthio-2-methylpropionyl chloride
Conditions | Yield |
---|---|
With thionyl chloride | |
With thionyl chloride |
(2S)-3-(benzoylthio)-2-methylpropionic acid
(S)-3-(benzoylthio)-2-methylpropanoylchloride
Conditions | Yield |
---|---|
With pyridine; thionyl chloride for 7h; Ambient temperature; | |
With thionyl chloride; triethylamine In calcium chloride | |
With thionyl chloride In toluene Large scale reaction; |
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IUPAC Name: (2S)-3-Benzoylsulfanyl-2-methylpropanoic acid
Synonyms of (S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid (CAS NO.72679-02-8): (2S)-3-Benzoylsulfanyl-2-methylpropanoic acid ; (S)-3-(Benzoylthio)-2-methylpropionic acid
CAS NO: 72679-02-8
Molecular Formula: C11H12O3S
Molecular Weight: 224.28
Molecular Structure:
EINECS 276-764-6
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 68.67 Å2
Index of Refraction: 1.579
Molar Refractivity: 59.69 cm3
Molar Volume: 179.4 cm3
Surface Tension: 51.8 dyne/cm
Density: 1.249 g/cm3
Flash Point: 176 °C
Enthalpy of Vaporization: 64.78 kJ/mol
Boiling Point: 367.5 °C at 760 mmHg
Vapour Pressure: 4.77E-06 mmHg at 25°C
SMILES: O=C(O)C(CSC(=O)c1ccccc1)C
InChI: InChI=1/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey: BCAYPPFBOJCRPN-UHFFFAOYAC
Std. InChI: InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
Std. InChIKey: BCAYPPFBOJCRPN-UHFFFAOYSA-N
(S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid (CAS NO.72679-02-8) is used as pharmaceutical intermediate.