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

• ChemBase ID: 800689
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: n1c(c(ccc1Br)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Br)ccc1CBr
• InChI: InChI=1S/C8H7Br2NO2/c1-13-8(12)7-5(4-9)2-3-6(10)11-7/h2-3H,4H2,1H3
• InChIKey: IXAAFZVDPRFCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6919127
• LogD (pH = 7.4): 2.6919127
• Log P: 2.6919127
• Molar Refractivity: 56.8698 cm^3
• Polarizability: 21.704578 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%