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

• ChemBase ID: 243806
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(c(c(c(nc1)C)Cl)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1Br)Cl)C
• InChI: InChI=1S/C7H5BrClNO2/c1-3-6(9)5(8)4(2-10-3)7(11)12/h2H,1H3,(H,11,12)
• InChIKey: CDNKCFKEXAESCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628381
• PubChem SID: 164299716
• PubChem CID: 71757352

CALCULATED PROPERTIES

• Acid pKa: 3.6521819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.059816852
• LogD (pH = 7.4): -1.4115583
• Log P: 1.9173237
• Molar Refractivity: 48.1764 cm^3
• Polarizability: 18.571592 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%