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

• ChemBase ID: 238885
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(c(c(c(nc1)C)Br)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1Cl)Br)C
• InChI: InChI=1S/C7H5BrClNO2/c1-3-5(8)6(9)4(2-10-3)7(11)12/h2H,1H3,(H,11,12)
• InChIKey: YNAYDVWXAHYIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378649
• PubChem SID: 164294795
• PubChem CID: 54516929

CALCULATED PROPERTIES

• Acid pKa: 3.8559453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.049201317
• LogD (pH = 7.4): -1.4142345
• Log P: 1.9173237
• Molar Refractivity: 48.1764 cm^3
• Polarizability: 18.580078 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%