4-hydroxy-5-methylpyridine-2-carboxylic acid hydrobromide

• ChemBase ID: 236884
• Molecular Formular: C7H8BrNO3
• Molecular Mass: 234.04732
• Monoisotopic Mass: 232.96875512
• SMILES: c1(cc(c(cn1)C)O)C(=O)O.Br
• Canonical SMILES: OC(=O)c1ncc(c(c1)O)C.Br
• InChI: InChI=1S/C7H7NO3.BrH/c1-4-3-8-5(7(10)11)2-6(4)9;/h2-3H,1H3,(H,8,9)(H,10,11);1H
• InChIKey: PEPXDNPSBFSMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methylpyridine-2-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-hydroxy-5-methylpyridine-2-carboxylic acid hydrobromide
• Synonyms: 4-hydroxy-5-methylpyridine-2-carboxylic acid hydrobromide

Database IDs

• MDL Number: MFCD22375227
• PubChem SID: 164292794
• PubChem CID: 71755798

CALCULATED PROPERTIES

• Acid pKa: 1.0368363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73908263
• LogD (pH = 7.4): -2.103257
• Log P: -0.47823027
• Molar Refractivity: 37.8074 cm^3
• Polarizability: 14.214138 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.928

Product Information

• Purity: 95%