methyl 3-bromo-6-methoxypyridine-2-carboxylate

• ChemBase ID: 292501
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O=C(OC)c1nc(OC)ccc1Br
• Canonical SMILES: COc1ccc(c(n1)C(=O)OC)Br
• InChI: InChI=1S/C8H8BrNO3/c1-12-6-4-3-5(9)7(10-6)8(11)13-2/h3-4H,1-2H3
• InChIKey: IYVPMSVCGWJEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-6-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-bromo-6-methoxypyridine-2-carboxylate
• Synonyms: Methyl 3-bromo-6-methoxypicolinate

Database IDs

• CAS Number: 1214332-49-6
• PubChem SID: 180678032
• PubChem CID: 46311224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1504395
• LogD (pH = 7.4): 2.1504395
• Log P: 2.1504395
• Molar Refractivity: 49.9539 cm^3
• Polarizability: 19.409246 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%