6-(propan-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 236849
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(C(=O)O)cccc1C(C)C
• Canonical SMILES: CC(c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C9H11NO2/c1-6(2)7-4-3-5-8(10-7)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: KDGOODJXLHNGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-isopropylpyridine-2-carboxylic acid
• Synonyms: 6-(propan-2-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18256206
• PubChem SID: 164292759
• PubChem CID: 21992596

CALCULATED PROPERTIES

• Acid pKa: 1.0023263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12906925
• LogD (pH = 7.4): -0.9799157
• Log P: 0.2562371
• Molar Refractivity: 44.5782 cm^3
• Polarizability: 17.218561 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%