methyl 6-bromo-2-(bromomethyl)pyridine-3-carboxylate

• ChemBase ID: 800678
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: O(C(=O)c1ccc(nc1CBr)Br)C
• Canonical SMILES: COC(=O)c1ccc(nc1CBr)Br
• InChI: InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-3-7(10)11-6(5)4-9/h2-3H,4H2,1H3
• InChIKey: CAILXUHFQVNYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2-(bromomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2-(bromomethyl)pyridine-3-carboxylate
• Synonyms: METHYL 6-BROMO-2-(BROMOMETHYL)NICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5875342
• LogD (pH = 7.4): 2.5875342
• Log P: 2.5875342
• Molar Refractivity: 56.7196 cm^3
• Polarizability: 21.700747 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%