4,5-dichloro-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 240333
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(c(c(nc1)C)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1Cl)Cl)C
• InChI: InChI=1S/C7H5Cl2NO2/c1-3-5(8)6(9)4(2-10-3)7(11)12/h2H,1H3,(H,11,12)
• InChIKey: CUAQUWGBUMCHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4,5-dichloro-6-methylpyridine-3-carboxylic acid
• Synonyms: 4,5-dichloro-6-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22392118
• PubChem SID: 164296243
• PubChem CID: 71756527

CALCULATED PROPERTIES

• Acid pKa: 3.8378592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11807629
• LogD (pH = 7.4): -1.5800436
• Log P: 1.7526158
• Molar Refractivity: 45.3584 cm^3
• Polarizability: 17.52096 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%