4-[(2-nitrophenyl)amino]butanoic acid

• ChemBase ID: 250086
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1c(NCCCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CCCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O4/c13-10(14)6-3-7-11-8-4-1-2-5-9(8)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,13,14)
• InChIKey: AXVZVHGJXZEPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-nitrophenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(2-nitrophenyl)amino]butanoic acid
• Synonyms: 4-[(2-nitrophenyl)amino]butanoic acid

Database IDs

• CAS Number: 56636-90-9
• MDL Number: MFCD07339190
• PubChem SID: 164305996
• PubChem CID: 7063992

CALCULATED PROPERTIES

• Acid pKa: 3.6364706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17930049
• LogD (pH = 7.4): -1.2903728
• Log P: 2.0396655
• Molar Refractivity: 59.1155 cm^3
• Polarizability: 21.304214 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%