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22976-70-1

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Basic Information
CAS No.: 22976-70-1
Name: (+/-)-2-AMINO-3-(4-CARBOXYPHENYL)PROPIONIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 22976-70-1 ((+/-)-2-AMINO-3-(4-CARBOXYPHENYL)PROPIONIC ACID)
Formula: C10H11NO4
Molecular Weight: 209.202
Synonyms: Hydrocinnamic acid, a-amino-p-carboxy-, DL- (8CI);
Density: 1.394g/cm3
Boiling Point: 436.7 °C at 760 mmHg
Flash Point: 217.9 °C
PSA: 100.62000
LogP: 1.03950
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Specification

The Phenylalanine,4-carboxy-, with CAS registry number 22976-70-1, belongs to the following product category: Pharmacetical. It has the systematic name of 4-carboxyphenylalanine. Besides this, it is also called (+/-)-2-Amino-3-(4-carboxyphenyl)propionic acid. And the chemical formula of this chemical is C10H11NO4.

Physical properties of Phenylalanine,4-carboxy-: (1)ACD/LogP: 0.79; (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: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 52.42 cm3; (13)Molar Volume: 149.9 cm3; (14)Polarizability: 20.78×10-24cm3; (15)Surface Tension: 70.1 dyne/cm; (16)Density: 1.394 g/cm3; (17)Flash Point: 217.9 °C; (18)Enthalpy of Vaporization: 73.06 kJ/mol; (19)Boiling Point: 436.7 °C at 760 mmHg; (20)Vapour Pressure: 2.13E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(N)Cc1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
(3)InChIKey: YXDGRBPZVQPESQ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
(5)Std. InChIKey: YXDGRBPZVQPESQ-UHFFFAOYSA-N