3-amino-4-(azepan-1-yl)benzoic acid

• ChemBase ID: 121094
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(N2CCCCCC2)c(cc(C(=O)O)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C13H18N2O2/c14-11-9-10(13(16)17)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2,(H,16,17)
• InChIKey: PNAOMCRVWSJFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(azepan-1-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(azepan-1-yl)benzoic acid
• Synonyms: 3-amino-4-(1-azepanyl)benzoic acid; 3-amino-4-(azepan-1-yl)benzoic acid

Database IDs

• CAS Number: 693805-72-0
• MDL Number: MFCD03997647
• PubChem SID: 162215447
• PubChem CID: 893799

CALCULATED PROPERTIES

• Acid pKa: 3.2278154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.568445
• LogD (pH = 7.4): 0.20231578
• Log P: 1.6607755
• Molar Refractivity: 69.1862 cm^3
• Polarizability: 25.255108 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true