4-bromo-6-cyanopyridine-2-carboxylic acid

• ChemBase ID: 801136
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: n1c(cc(cc1C#N)Br)C(=O)O
• Canonical SMILES: N#Cc1cc(Br)cc(n1)C(=O)O
• InChI: InChI=1S/C7H3BrN2O2/c8-4-1-5(3-9)10-6(2-4)7(11)12/h1-2H,(H,11,12)
• InChIKey: CDKCGSLNTSAUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-cyanopyridine-2-carboxylic acid
• Synonyms: 4-BROMO-6-CYANO-PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.526717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15649907
• LogD (pH = 7.4): -1.5576012
• Log P: 1.8097057
• Molar Refractivity: 43.7577 cm^3
• Polarizability: 16.705524 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%