5-(azepan-1-yl)-2-nitrobenzoic acid

• ChemBase ID: 22526
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=O)(c1c(ccc(c1)N1CCCCCC1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C13H16N2O4/c16-13(17)11-9-10(5-6-12(11)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
• InChIKey: PWQLQASFACMTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(azepan-1-yl)-2-nitrobenzoic acid
• Synonyms: 5-(Hexamethylenimin-1-yl)-2-nitrobenzoic acid; 5-Hexamethylenimin-1-yl-2-nitrobenzoic acid; 5-Azepan-1-yl-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09750911
• PubChem SID: 160985833
• PubChem CID: 28306247

CALCULATED PROPERTIES

• Acid pKa: 3.0637352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.487925
• LogD (pH = 7.4): -0.5037304
• Log P: 2.9737916
• Molar Refractivity: 71.8105 cm^3
• Polarizability: 26.043613 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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