methyl 5-bromo-2-methoxypyridine-4-carboxylate

• ChemBase ID: 807332
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O(C(=O)c1cc(ncc1Br)OC)C
• Canonical SMILES: COc1ncc(c(c1)C(=O)OC)Br
• InChI: InChI=1S/C8H8BrNO3/c1-12-7-3-5(8(11)13-2)6(9)4-10-7/h3-4H,1-2H3
• InChIKey: HSPQMLCPRUPXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methoxypyridine-4-carboxylate
• Synonyms: 5-BROMO-2-METHOXY-ISONICOTINIC ACID METHYL ESTER

Database IDs

• CAS Number: 886365-25-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9645885
• LogD (pH = 7.4): 1.9645892
• Log P: 1.9645892
• Molar Refractivity: 50.3259 cm^3
• Polarizability: 19.40396 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%