methyl 5-bromo-6-chloropyridine-2-carboxylate

• ChemBase ID: 292553
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: O=C(OC)c1nc(Cl)c(Br)cc1
• Canonical SMILES: COC(=O)c1ccc(c(n1)Cl)Br
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3
• InChIKey: WCWGHRWBXIRYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-chloropyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-6-chloropicolinate

Database IDs

• CAS Number: 1214353-79-3
• PubChem SID: 180678084
• PubChem CID: 46311197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5378752
• LogD (pH = 7.4): 2.5378752
• Log P: 2.5378752
• Molar Refractivity: 49.0433 cm^3
• Polarizability: 18.905342 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%