2-(2-aminophenyl)acetic acid

• ChemBase ID: 15088
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1ccc(c(c1)CC(=O)O)N
• Canonical SMILES: OC(=O)Cc1ccccc1N
• InChI: InChI=1S/C8H9NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: KHMNCHDUSFCTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)acetic acid
• IUPAC Traditional name: (2-aminophenyl)acetic acid; 2-aminophenylacetic acid
• Synonyms: 2-Aminophenylacetic acid; 2-(2-aminophenyl)acetic acid

Database IDs

• CAS Number: 3342-78-7
• MDL Number: MFCD03701521
• PubChem SID: 160978395
• PubChem CID: 583776

CALCULATED PROPERTIES

• Acid pKa: 3.206861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18849213
• LogD (pH = 7.4): -1.9049087
• Log P: 0.33266324
• Molar Refractivity: 42.066 cm^3
• Polarizability: 15.668474 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%