2-(azepan-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 48464
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2CCCCCC2)cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCCCCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)10-5-6-13-11(9-10)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,15,16)
• InChIKey: UYWSWXXMUJAYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(azepan-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(1-Azepanyl)isonicotinic acid; 2-(azepan-1-yl)isonicotinic acid; 2-AZEPAN-1-YL-ISONICOTINIC ACID

Database IDs

• CAS Number: 885277-05-4
• MDL Number: MFCD04115216
• PubChem SID: 162053227
• PubChem CID: 40425213

CALCULATED PROPERTIES

• Acid pKa: 0.8917617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7117821
• LogD (pH = 7.4): 0.32255977
• Log P: 0.7199989
• Molar Refractivity: 62.6424 cm^3
• Polarizability: 23.227139 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

Product Information

• Purity: 98%