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

• ChemBase ID: 239465
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(c(c(nc1)C)Cl)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1O)Cl)C
• InChI: InChI=1S/C7H6ClNO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: IPVQQSUTDBVWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-hydroxy-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-hydroxy-6-methylpyridine-3-carboxylic acid
• Synonyms: 5-chloro-4-hydroxy-6-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20661012
• PubChem SID: 164295375
• PubChem CID: 58201196

CALCULATED PROPERTIES

• Acid pKa: 3.5714016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5144918
• LogD (pH = 7.4): -1.8855006
• Log P: 1.4950058
• Molar Refractivity: 42.5345 cm^3
• Polarizability: 16.206627 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%