methyl 5-bromo-6-methoxypyridine-2-carboxylate

• ChemBase ID: 292561
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O=C(OC)c1nc(OC)c(Br)cc1
• Canonical SMILES: COC(=O)c1ccc(c(n1)OC)Br
• InChI: InChI=1S/C8H8BrNO3/c1-12-7-5(9)3-4-6(10-7)8(11)13-2/h3-4H,1-2H3
• InChIKey: SLRACMVCMVIRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-methoxypyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-6-methoxypicolinate

Database IDs

• CAS Number: 1214329-07-3
• PubChem SID: 180678092
• PubChem CID: 46311222

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: 19.413443 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%