methyl 6-bromo-5-fluoropyridine-3-carboxylate

• ChemBase ID: 98496
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: n1cc(cc(c1Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)F)Br
• InChI: InChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
• InChIKey: PXHKAVXJQLVUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-5-fluoropyridine-3-carboxylate
• Synonyms: Methyl 6-bromo-5-fluoropyridine-3-carboxylate; 2-Bromo-3-fluoro-5-(methoxycarbonyl)pyridine; Methyl 6-bromo-5-fluoronicotinate

Database IDs

• CAS Number: 1214336-88-5
• PubChem SID: 162084916
• PubChem CID: 46311203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8760269
• LogD (pH = 7.4): 1.876027
• Log P: 1.876027
• Molar Refractivity: 44.6078 cm^3
• Polarizability: 16.783766 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