3-[(4-nitrophenyl)carbamoyl]propanoic acid

• ChemBase ID: 71515
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: c1c(ccc(c1)[N+](=O)[O-])NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(=O)O
• InChI: InChI=1S/C10H10N2O5/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)
• InChIKey: TYVJAVSCQNUKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-nitrophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(4-Nitrophenyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00031339
• PubChem SID: 162037072
• PubChem CID: 2769980

CALCULATED PROPERTIES

• Acid pKa: 3.4239392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0888617
• LogD (pH = 7.4): -2.4209366
• Log P: 0.97580314
• Molar Refractivity: 59.139 cm^3
• Polarizability: 21.440254 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.687

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%