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

• ChemBase ID: 114006
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2cc(C(=O)O)ncc2)CCCCCC1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCCCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-9-10(5-6-13-11)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,15,16)
• InChIKey: RIPLRWDBSPOPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(azepan-1-yl)pyridine-2-carboxylic acid
• Synonyms: 4-azepan-1-ylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11181443
• PubChem SID: 162099006
• PubChem CID: 43142998

CALCULATED PROPERTIES

• Acid pKa: 2.1924217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5220324
• LogD (pH = 7.4): 0.50597596
• Log P: 0.5214843
• Molar Refractivity: 61.9569 cm^3
• Polarizability: 23.228603 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.68

Product Information

• Purity: 95+%