CAS No.76647-67-1,(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76647-67-1
Name:	(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Article Data:	3

Formula:	C₁₀H₁₃NO₃
Molecular Weight:	195.218
Synonyms:	(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid;Benzenebutanoic acid, β-amino-α-hydroxy-, (R,S)-;β-Amino-α-hydroxybenzenebutanoic acid;
Density:	1.285 g/cm³
Melting Point:	247 - 249 °C
Boiling Point:	428.5 °C at 760 mmHg
Flash Point:	213 °C
PSA:	83.55000
LogP:	0.70220

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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.