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

• ChemBase ID: 238793
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(c(c(c(nc1)C)Br)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1O)Br)C
• InChI: InChI=1S/C7H6BrNO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: AFOTZKWPHPDPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11557201
• PubChem SID: 164294703
• PubChem CID: 18329967

CALCULATED PROPERTIES

• Acid pKa: 3.5815115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34688783
• LogD (pH = 7.4): -1.7198677
• Log P: 1.6597137
• Molar Refractivity: 45.3525 cm^3
• Polarizability: 17.269157 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%