4-[(4-nitrophenyl)amino]butanoic acid

• ChemBase ID: 249884
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1ccc(NCCCC(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)CCCNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O4/c13-10(14)2-1-7-11-8-3-5-9(6-4-8)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)
• InChIKey: BTWRFZZFMXEFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(4-nitrophenyl)amino]butanoic acid
• Synonyms: 4-[(4-nitrophenyl)amino]butanoic acid

Database IDs

• CAS Number: 87962-89-8
• MDL Number: MFCD07325339
• PubChem SID: 164305794
• PubChem CID: 4962770

CALCULATED PROPERTIES

• Acid pKa: 3.873166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24456054
• LogD (pH = 7.4): -1.8389293
• Log P: 1.3896654
• Molar Refractivity: 59.1155 cm^3
• Polarizability: 21.301472 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%