4-(azepan-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 22033
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
• InChIKey: NLOLIKPXLGXANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(azepan-1-yl)-3-nitrobenzoic acid
• Synonyms: 3-Nitro-4-(hexamethyleneimin-1-yl)benzoic acid; 1-(4-Carboxy-2-nitrophenyl)azepane; 1-(4-Carboxy-2-nitrophenyl)homopiperidine; 4-(Azepan-1-yl)-3-nitrobenzoic acid; 4-Azepan-1-yl-3-nitro-benzoic acid

Database IDs

• CAS Number: 92109-03-0
• MDL Number: MFCD02112882
• PubChem SID: 160985340
• PubChem CID: 2943059

CALCULATED PROPERTIES

• Acid pKa: 4.343789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7897542
• LogD (pH = 7.4): 0.042834695
• Log P: 2.9737916
• Molar Refractivity: 71.8105 cm^3
• Polarizability: 26.04182 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 180°C; 183-185°C
• Hydrophobicity(logP): 4.042

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%