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67675-33-6

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Basic Information
CAS No.: 67675-33-6
Name: (2S)-2-amino-3-phenyl-propanoic acid
Article Data: 871
Molecular Structure:
Molecular Structure of 67675-33-6 ((2S)-2-amino-3-phenyl-propanoic acid)
Formula: C9H11NO2
Molecular Weight: 165.19
Synonyms: L-Phenylalanine
Density: 1.202 g/cm3
Melting Point: 283oC decomposes
Boiling Point: 307.5 °C at 760 mmHg
Flash Point: 139.771 °C
PSA: 63.32000
LogP: 1.34130
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    Molecular Formula C9H11NO2 Molecular Weight 165.19 CAS Registry Number 67675-33-6 (2S)-2-Amino-3-phenylpropanoic acidSynonyms…

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Specification

The (2S)-2-Amino-3-phenylpropanoic acid, with cas registry number 67675-33-6,  has the systematic name of L-phenylalanine. And its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 45.493 cm3; (13)Molar Volume: 137.437 cm3; (14)Polarizability: 18.035×10-24cm3; (15)Surface Tension: 53.597 dyne/cm; (16)Enthalpy of Vaporization: 57.873 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N
(2)InChI: InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
(3)InChIKey: COLNVLDHVKWLRT-QMMMGPOBBC
(4)Std. InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
(5)Std. InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1322mg/kg (1322mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977.
rat LD50 intraperitoneal 5287mg/kg (5287mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Archives of Biochemistry and Biophysics. Vol. 58, Pg. 253, 1955.