methyl 4-bromo-5-formylpyridine-2-carboxylate

• ChemBase ID: 800446
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: n1c(cc(c(c1)C=O)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(c(c1)Br)C=O
• InChI: InChI=1S/C8H6BrNO3/c1-13-8(12)7-2-6(9)5(4-11)3-10-7/h2-4H,1H3
• InChIKey: YDVFBYXFVFSMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-formylpyridine-2-carboxylate
• Synonyms: METHYL 4-BROMO-5-FORMYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4261546
• LogD (pH = 7.4): 1.4261557
• Log P: 1.4261557
• Molar Refractivity: 49.7612 cm^3
• Polarizability: 18.812616 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%