6-hydroxy-3-methylpyridine-2-carboxylic acid

• ChemBase ID: 289278
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(O)c1nc(O)ccc1C
• Canonical SMILES: Oc1ccc(c(n1)C(=O)O)C
• InChI: InChI=1S/C7H7NO3/c1-4-2-3-5(9)8-6(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: WDZFYBWSAROMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-3-methylpyridine-2-carboxylic acid
• Synonyms: 6-Hydroxy-3-methylpicolinic acid

Database IDs

• CAS Number: 115185-81-4
• MDL Number: MFCD13174825
• PubChem SID: 180674809
• PubChem CID: 14133207

CALCULATED PROPERTIES

• Acid pKa: 3.6304846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4799491
• LogD (pH = 7.4): -1.7978765
• Log P: 1.6033202
• Molar Refractivity: 38.1209 cm^3
• Polarizability: 14.219211 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%