3-[(4-aminophenyl)formamido]propanoic acid

• ChemBase ID: 120002
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(c1ccc(N)cc1)NCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)N)NCCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
• InChIKey: VHAXWROFYVPXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-aminophenyl)formamido]propanoic acid
• Synonyms: 3-(4-aminobenzamido)propanoic acid; 3-(4-Aminobenzamido)propionic acid; N-(4-Aminobenzoyl)-beta-alanine; N-(4-Aminobenzoyl)-beta-alanine; N-(4-氨基苯甲酰基)-β-丙氨酸

Database IDs

• CAS Number: 7377-08-4
• MDL Number: MFCD00009805
• PubChem SID: 162214355
• PubChem CID: 719629

CALCULATED PROPERTIES

• Acid pKa: 2.9250174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5384936
• LogD (pH = 7.4): -3.1920593
• Log P: -0.573877
• Molar Refractivity: 55.5175 cm^3
• Polarizability: 20.395473 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%