2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylic acid

• ChemBase ID: 247530
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: n1c(cc(C(=O)O)cc1CC(C)C)O
• Canonical SMILES: CC(Cc1nc(O)cc(c1)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-6(2)3-8-4-7(10(13)14)5-9(12)11-8/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: QQAKUTQSHWHIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20642182
• PubChem SID: 164303440
• PubChem CID: 71668602

CALCULATED PROPERTIES

• Acid pKa: 3.5736256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34539554
• LogD (pH = 7.4): -1.0850279
• Log P: 2.2675424
• Molar Refractivity: 51.8197 cm^3
• Polarizability: 19.689651 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.094

Product Information

• Purity: 95%