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Cas Database |
| Name |
3-(Benzoylthio)-2-methylpropionic acid |
EINECS | 277-867-9 |
| CAS No. | 74431-50-8 | Density | 1.249 g/cm3 |
| PSA | 79.67000 | LogP | 2.28070 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H12O3S | Boiling Point | 367.5 °C at 760 mmHg |
| Molecular Weight | 224.28 | Flash Point | 176 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Propanoic acid,3-(benzoylthio)-2-methyl-, (?à)-;3-(Benzoylthio)-2-methylpropionic acid;3-(Benzoylthio)isobutyric acid; |
Article Data | 4 |
3-(Benzoylthio)-2-methylpropionic acid Synthetic route
- 98-91-9
thiobenzoic acid
- 79-41-4
poly(methacrylic acid)
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 78183-55-8
(S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, methyl ester, hydrochloride
| Conditions | Yield |
|---|---|
| With thionyl chloride; triethylamine In tetrahydrofuran; chloroform | 80.5% |
- 555-30-6
methyldopa
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 79559-48-1, 79559-49-2
N-(S-benzoyl-3-mercapto-2-methylpropanoyl)-L-α-methyldopa
| Conditions | Yield |
|---|---|
| With sodium borate; triethylamine; isobutyl chloroformate 1.) THF, -10 deg C, 10 min, 2.) THF, water, room temperature, 1h; Yield given. Multistep reaction; |
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 76740-20-0
(D)-3-(benzoylthio)-2-methylpropanoic acid chloride
| Conditions | Yield |
|---|---|
| With thionyl chloride at 30 - 40℃; for 2h; | |
| With thionyl chloride at 50℃; for 3h; Heating; | |
| With thionyl chloride In toluene |
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 74407-70-8
(R)-3-Benzoylsulfanyl-2-methyl-propionic acid
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 72679-02-8
(2S)-3-(benzoylthio)-2-methylpropionic acid
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 34592-47-7
L-thioproline
- 67714-38-9
(4R)-3-<(2S)-S-benzoyl-3-mercapto-2-methylpropanoyl>-4-thiazolidinecarboxylic acid
| Conditions | Yield |
|---|---|
| With triethylamine; isobutyl chloroformate 1) tetrahydrofuran, RT, 10 min, 2) water, RT, 30 min; Yield given. Multistep reaction; |
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 73-22-3
L-Tryptophan
- 78818-51-6, 78818-53-8
(S)-2-(3-Benzoylsulfanyl-2-methyl-propionylamino)-3-(1H-indol-3-yl)-propionic acid
| Conditions | Yield |
|---|---|
| With 2.) aq. alkali Yield given. Multistep reaction; |
- 67-56-1
methanol
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
| Conditions | Yield |
|---|---|
| In toluene at 40℃; lipase PS-30; |
- 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid
- 77832-24-7, 77832-28-1, 84641-55-4
tert-butyl (3S)-2-(3-benzoylthio-2-methylpropionyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride / 3 h / 50 °C / Heating 2: 81.6 percent / triethyl amine / tetrahydrofuran / 4 h / Ambient temperature View Scheme |
3-(Benzoylthio)-2-methylpropionic acid Specification
The IUPAC name of 3-(Benzoylthio)-2-methylpropionic acid is 3-benzoylsulfanyl-2-methylpropanoic acid. With the CAS registry number 74431-50-8, it is also named as (1)-3-(Benzoylthio)-2-methylpropionic acid. The product's category is API intermediates and its EINECS is 277-867-9. In addition, its molecular formula is C11H12O3S and molecular weight is 224.28. Besides, it can be used as pharmaceutical intermediate.
The other characteristics of 3-(Benzoylthio)-2-methylpropionic acid can be summarized as: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.91; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.67 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 59.69 cm3; (15)Molar Volume: 179.4 cm3; (16)Polarizability: 23.66×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 64.78 kJ/mol; (21)Boiling Point: 367.5 °C at 760 mmHg; (22)Vapour Pressure: 4.77E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(CSC(=O)c1ccccc1)C
2. 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)
3. InChIKey:BCAYPPFBOJCRPN-UHFFFAOYAC
4. 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)
5. Std. InChIKey:BCAYPPFBOJCRPN-UHFFFAOYSA-N
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