methyl 2-bromo-5-(bromomethyl)pyridine-4-carboxylate

• ChemBase ID: 800669
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: O(C(=O)c1cc(ncc1CBr)Br)C
• Canonical SMILES: COC(=O)c1cc(Br)ncc1CBr
• InChI: InChI=1S/C8H7Br2NO2/c1-13-8(12)6-2-7(10)11-4-5(6)3-9/h2,4H,3H2,1H3
• InChIKey: ZOJTYLBSGUVGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-(bromomethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-5-(bromomethyl)pyridine-4-carboxylate
• Synonyms: METHYL 2-BROMO-5-(BROMOMETHYL)ISONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5060618
• LogD (pH = 7.4): 2.5060623
• Log P: 2.5060623
• Molar Refractivity: 57.2418 cm^3
• Polarizability: 21.699522 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%