-
Name
(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
- EINECS
- CAS No. 76647-67-1
- Article Data3
- CAS DataBase
- Density 1.285 g/cm3
- Solubility
- Melting Point 247 - 249 °C
- Formula C10H13NO3
- Boiling Point 428.5 °C at 760 mmHg
- Molecular Weight 195.218
- Flash Point 213 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid;Benzenebutanoic acid, β-amino-α-hydroxy-, (R*,S*)-;β-Amino-α-hydroxybenzenebutanoic acid;
- PSA 83.55000
- LogP 0.70220
Benzenebutanoic acid, b-amino-a-hydroxy-, (R*,S*)- (9CI) Specification
The Benzenebutanoic acid, b-amino-a-hydroxy-, (R*,S*)- (9CI), with the CAS registry number 76647-67-1, has the systematic name ans IUPAC name of (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H13NO3.
The characteristics of Benzenebutanoic acid, b-amino-a-hydroxy-, (R*,S*)- (9CI) are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.14; (4)ACD/LogD (pH 7.4): -1.14; (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: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 51.61 cm3; (15)Molar Volume: 151.8 cm3; (16)Polarizability: 20.46×10-24cm3; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.285 g/cm3; (19)Flash Point: 213 °C; (20)Enthalpy of Vaporization: 72.07 kJ/mol; (21)Boiling Point: 428.5 °C at 760 mmHg; (22)Vapour Pressure: 4.17E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H](O)[C@@H](N)Cc1ccccc1
(2)InChI: InChI=1/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1
(3)InChIKey: LDSJMFGYNFIFRK-DTWKUNHWBE
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 2gm/kg (2000mg/kg) | Journal of Antibiotics. Vol. 41, Pg. 1862, 1988. | |
| mouse | LD | oral | > 2gm/kg (2000mg/kg) | Journal of Antibiotics. Vol. 41, Pg. 1862, 1988. |
Related Products
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- Benzenebutanoic acid, a-phenyl-, ethyl ester
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- Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)-
- Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-iodo-,(bS)-
- Benzenebutanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-iodo-,(bS)-
- Benzenebutanoic acid, b-amino-, 1,1-dimethylethyl ester,(bR)-
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