4-hydroxy-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 67198
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(c1c(cc(nc1)C)O)O
• Canonical SMILES: Cc1cc(O)c(cn1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: AOJLDZLRTUWFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-methylpyridine-3-carboxylic acid
• Synonyms: 4-Hydroxy-6-methylnicotinic acid

Database IDs

• CAS Number: 67367-33-3
• MDL Number: MFCD04038153
• PubChem SID: 162032934
• PubChem CID: 10702014

CALCULATED PROPERTIES

• Acid pKa: 1.7928632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0830731
• LogD (pH = 7.4): -2.4730215
• Log P: 0.1498084
• Molar Refractivity: 37.7297 cm^3
• Polarizability: 14.209699 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%