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CAS No.: | 773838-08-7 |
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Name: | 3-[(4-HYDROXYBENZOYL)AMINO]PROPANOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
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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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