methyl 6-bromo-5-formylpyridine-2-carboxylate

• ChemBase ID: 801979
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: n1c(ccc(c1Br)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)Br)C=O
• InChI: InChI=1S/C8H6BrNO3/c1-13-8(12)6-3-2-5(4-11)7(9)10-6/h2-4H,1H3
• InChIKey: UWOMJAOFPHFUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-5-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-5-formylpyridine-2-carboxylate
• Synonyms: METHYL 6-BROMO-5-FORMYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6316776
• LogD (pH = 7.4): 1.6316776
• Log P: 1.6316776
• Molar Refractivity: 50.6034 cm^3
• Polarizability: 18.863672 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%