5-hexylpyridine-2-carboxylic acid

• ChemBase ID: 181658
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: n1c(C(=O)O)ccc(c1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C12H17NO2/c1-2-3-4-5-6-10-7-8-11(12(14)15)13-9-10/h7-9H,2-6H2,1H3,(H,14,15)
• InChIKey: LRVWMFHQTPNPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-hexylpyridine-2-carboxylic acid

Database IDs

• PubChem SID: 164237568
• PubChem CID: 120344

CALCULATED PROPERTIES

• Log P: 1.9855002
• Molar Refractivity: 58.8315 cm^3
• Polarizability: 22.73234 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.1307569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8286278
• LogD (pH = 7.4): 0.56554806

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds