5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 51150
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: n1c(c(c(c(c1C)Br)C)C#N)C(=O)O
• Canonical SMILES: N#Cc1c(nc(c(c1C)Br)C)C(=O)O
• InChI: InChI=1S/C9H7BrN2O2/c1-4-6(3-11)8(9(13)14)12-5(2)7(4)10/h1-2H3,(H,13,14)
• InChIKey: PEMFHBNFHMNPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylic acid
• Synonyms: 5-Bromo-3-cyano-4,6-dimethyl-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD16140267
• PubChem SID: 162055913
• PubChem CID: 50853163

CALCULATED PROPERTIES

• Acid pKa: 3.2760382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21339338
• LogD (pH = 7.4): -1.3776053
• Log P: 2.068647
• Molar Refractivity: 53.7624 cm^3
• Polarizability: 20.152891 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 (dec) °C; 187°CDec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%