2-hydroxy-6-(propan-2-yl)pyridine-4-carboxylic acid

• ChemBase ID: 246933
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1c(cc(C(=O)O)cc1O)C(C)C
• Canonical SMILES: Oc1nc(cc(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C9H11NO3/c1-5(2)7-3-6(9(12)13)4-8(11)10-7/h3-5H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: RWCQHNDCYHNDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(propan-2-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-isopropylpyridine-4-carboxylic acid
• Synonyms: 2-hydroxy-6-(propan-2-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD20642202
• PubChem SID: 164302843
• PubChem CID: 71327507

CALCULATED PROPERTIES

• Acid pKa: 3.5729117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15638341
• LogD (pH = 7.4): -1.2737741
• Log P: 2.0789409
• Molar Refractivity: 47.2446 cm^3
• Polarizability: 17.860113 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%