5-propylpyridine-2-carboxylic acid

• ChemBase ID: 181334
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(C(=O)O)ccc(c1)CCC
• Canonical SMILES: CCCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-2-3-7-4-5-8(9(11)12)10-6-7/h4-6H,2-3H2,1H3,(H,11,12)
• InChIKey: RAQLHHNBGLJEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237244
• PubChem CID: 217663

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7676182
• Log P: 0.65160185
• Molar Refractivity: 45.0285 cm^3
• Polarizability: 17.218683 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.1310554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49501652

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds