5-bromo-2-cyanopyridine-3-carboxylic acid

• ChemBase ID: 92399
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: n1c(c(cc(c1)Br)C(=O)O)C#N
• Canonical SMILES: OC(=O)c1cc(Br)cnc1C#N
• InChI: InChI=1S/C7H3BrN2O2/c8-4-1-5(7(11)12)6(2-9)10-3-4/h1,3H,(H,11,12)
• InChIKey: ZXMOKCFTQRVZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-cyanopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-cyanopyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-cyanonicotinic acid; 5-Bromo-2-cyanopyridine-3-carboxylic acid; 5-Bromo-3-carboxy-2-cyanopyridine; 5-Bromo-3-carboxypicolinonitrile

Database IDs

• CAS Number: 914637-97-1
• MDL Number: MFCD08543463
• PubChem SID: 162079097
• PubChem CID: 26967545

CALCULATED PROPERTIES

• Acid pKa: 3.5723634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49815702
• LogD (pH = 7.4): -1.9286314
• Log P: 1.4238554
• Molar Refractivity: 44.1297 cm^3
• Polarizability: 16.70633 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon