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773838-08-7

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Basic Information
CAS No.: 773838-08-7
Name: 3-[(4-HYDROXYBENZOYL)AMINO]PROPANOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 773838-08-7 (3-[(4-HYDROXYBENZOYL)AMINO]PROPANOIC ACID)
Formula: C10H11NO4
Molecular Weight: 209.202
Synonyms: 3-[(4-Hydroxybenzoyl)amino]propanoic acid;N-(4-Hydroxybenzoyl)-β-alanine;
Density: 1.342 g/cm3
Melting Point: 178-180 °C
Boiling Point: 517.5 °C at 760 mmHg
Flash Point: 266.8 °C
PSA: 86.63000
LogP: 0.98760
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Specification

The b-Alanine, N-(4-hydroxybenzoyl)-, with the CAS registry number 773838-08-7, is also known as 3-[(4-Hydroxybenzoyl)amino]propanoic acid. This chemical's molecular formula is C10H11NO4 and molecular weight is 209.1986. What's more, its systematic name is N-(4-hydroxybenzoyl)-β-alanine.

Physical properties about the b-Alanine, N-(4-hydroxybenzoyl)- are: (1) ACD/LogP: 0.30; (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): 1.59; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 5; (8) #H bond donors: 3; (9) #Freely Rotating Bonds: 5; (10) Polar Surface Area: 55.84 Å2; (11) Index of Refraction: 1.589; (12) Molar Refractivity: 52.58 cm3; (13) Molar Volume: 155.8 cm3; (14) Polarizability: 20.84×10-24 cm3; (15) Surface Tension: 61.6 dyne/cm; (16) Density: 1.342 g/cm3; (17) Flash Point: 266.8 °C; (18) Enthalpy of Vaporization: 83.15 kJ/mol; (19) Boiling Point: 517.5 °C at 760 mmHg; (20) Vapour Pressure: 1.56E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(O)cc1)NCCC(=O)O
(2) InChI: InChI=1/C10H11NO4/c12-8-3-1-7(2-4-8)10(15)11-6-5-9(13)14/h1-4,12H,5-6H2,(H,11,15)(H,13,14)
(3) InChIKey: CCMIVIPJZXDMHP-UHFFFAOYAP