5-bromo-4,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 113970
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(c(c(nc1)C)Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1C)Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-4-6(8(11)12)3-10-5(2)7(4)9/h3H,1-2H3,(H,11,12)
• InChIKey: QQGXFWWAZULHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 5-Bromo-4,6-dimethyl-nicotinic acid

Database IDs

• CAS Number: 93350-01-7
• MDL Number: MFCD07366090
• PubChem SID: 162098866
• PubChem CID: 7060664

CALCULATED PROPERTIES

• Acid pKa: 2.025504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.006762934
• LogD (pH = 7.4): -1.4175645
• Log P: 0.42440256
• Molar Refractivity: 48.4128 cm^3
• Polarizability: 18.270449 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.699

Product Information

• Purity: 95+%