methyl 3-bromopyridine-2-carboxylate

• ChemBase ID: 44826
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(C(=O)OC)ncccc1Br
• Canonical SMILES: COC(=O)c1ncccc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3
• InChIKey: GSTYLUGZSCVBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-bromopyridine-2-carboxylate
• Synonyms: methyl 3-bromopicolinate; Methyl 3-bromo-2-pyridinecarboxylate; Methyl 3-bromopicolinate; 3-Bromo-2-(methoxycarbonyl)pyridine; Methyl 3-bromopyridine-2-carboxylate

Database IDs

• CAS Number: 53636-56-9; 53636-65-9
• MDL Number: MFCD12025946
• PubChem SID: 162049589
• PubChem CID: 12828946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7136464
• LogD (pH = 7.4): 1.7136532
• Log P: 1.7136533
• Molar Refractivity: 43.1772 cm^3
• Polarizability: 16.840302 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%