2-(azepan-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 48491
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(C(=O)O)cccn1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCCCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)10-6-5-7-13-11(10)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,15,16)
• InChIKey: BVAHKSJTGCVOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(azepan-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(1-Azepanyl)nicotinic acid

Database IDs

• CAS Number: 571913-22-9
• MDL Number: MFCD03822745
• PubChem SID: 162053254
• PubChem CID: 1441085

CALCULATED PROPERTIES

• Acid pKa: 2.4452803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74311966
• LogD (pH = 7.4): -0.08713624
• Log P: 0.7678505
• Molar Refractivity: 62.6424 cm^3
• Polarizability: 23.228048 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false