methyl 6-bromo-5-chloropyridine-3-carboxylate

• ChemBase ID: 89272
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: n1cc(cc(c1Br)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)Br
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
• InChIKey: DVLLXKWMRGGKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-5-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-5-chloropyridine-3-carboxylate
• Synonyms: Methyl 6-bromo-5-chloropyridine-3-carboxylate; 2-Bromo-3-chloro-5-(methoxycarbonyl)pyridine; Methyl 6-bromo-5-chloronicotinate

Database IDs

• CAS Number: 78686-80-3
• MDL Number: MFCD14698098
• PubChem SID: 162076153
• PubChem CID: 12677291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3373697
• LogD (pH = 7.4): 2.3373697
• Log P: 2.3373697
• Molar Refractivity: 49.1962 cm^3
• Polarizability: 18.905989 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon