methyl 5-bromo-6-cyanopyridine-2-carboxylate

• ChemBase ID: 798896
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: O(C(=O)c1ccc(c(n1)C#N)Br)C
• Canonical SMILES: COC(=O)c1ccc(c(n1)C#N)Br
• InChI: InChI=1S/C8H5BrN2O2/c1-13-8(12)6-3-2-5(9)7(4-10)11-6/h2-3H,1H3
• InChIKey: GVHAAOWHVZMDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-cyanopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-cyanopyridine-2-carboxylate
• Synonyms: methyl 5-bromo-6-cyanopicolinate

Database IDs

• CAS Number: 959741-33-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9555998
• LogD (pH = 7.4): 1.9555998
• Log P: 1.9555998
• Molar Refractivity: 48.5268 cm^3
• Polarizability: 18.721075 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%