3-[(2-aminophenyl)carbamoyl]propanoic acid

• ChemBase ID: 11031
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1ccc(c(c1)NC(=O)CCC(=O)O)N
• Canonical SMILES: O=C(Nc1ccccc1N)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
• InChIKey: PXKDLCISTGCYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-aminophenyl)carbamoyl]propanoic acid
• Synonyms: N-(2-Aminophenyl)succinamic acid

Database IDs

• CAS Number: 83549-10-4
• MDL Number: MFCD01137714
• PubChem SID: 160974338
• PubChem CID: 791575

CALCULATED PROPERTIES

• Acid pKa: 4.557799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97197324
• LogD (pH = 7.4): -2.7068994
• Log P: -0.13234071
• Molar Refractivity: 56.5147 cm^3
• Polarizability: 20.593174 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false