5-heptylpyridine-2-carboxylic acid

• ChemBase ID: 119617
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: n1c(C(=O)O)ccc(c1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C13H19NO2/c1-2-3-4-5-6-7-11-8-9-12(13(15)16)14-10-11/h8-10H,2-7H2,1H3,(H,15,16)
• InChIKey: RXWKVXFXMNGIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-heptylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-heptylpyridine-2-carboxylic acid
• Synonyms: 5-heptylpicolinic acid

Database IDs

• PubChem SID: 162107694
• PubChem CID: 212529

CALCULATED PROPERTIES

• Acid pKa: 1.1307569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2731965
• LogD (pH = 7.4): 1.0101167
• Log P: 2.430069
• Molar Refractivity: 63.4325 cm^3
• Polarizability: 24.572672 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds