methyl 6-bromo-5-fluoropyridine-2-carboxylate

• ChemBase ID: 98497
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: n1c(c(ccc1C(=O)OC)F)Br
• Canonical SMILES: COC(=O)c1ccc(c(n1)Br)F
• InChI: InChI=1S/C7H5BrFNO2/c1-12-7(11)5-3-2-4(9)6(8)10-5/h2-3H,1H3
• InChIKey: AYMMPTHLFMQVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1210419-26-3
• PubChem SID: 162084917
• PubChem CID: 46311204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0618773
• LogD (pH = 7.4): 2.0618773
• Log P: 2.0618773
• Molar Refractivity: 44.2358 cm^3
• Polarizability: 16.788511 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