3-[(4-amino-3-chlorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 14431
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(cc(c(cc1)N)Cl)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)N)CCC(=O)O
• InChI: InChI=1S/C10H11ClN2O3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
• InChIKey: BAVAXVWECGBYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-3-chlorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-amino-3-chlorophenyl)carbamoyl]propanoic acid
• Synonyms: N-(4-Amino-3-chloro-phenyl)-succinamic acid

Database IDs

• MDL Number: MFCD02233296
• PubChem SID: 160977738
• PubChem CID: 802008

CALCULATED PROPERTIES

• Acid pKa: 3.9333622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8449676
• LogD (pH = 7.4): -2.4277785
• Log P: 0.59677553
• Molar Refractivity: 61.3195 cm^3
• Polarizability: 22.532778 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