methyl 6-(bromomethyl)pyridine-3-carboxylate

• ChemBase ID: 53873
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1c(ncc(c1)C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1ccc(nc1)CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
• InChIKey: IRQSKJQDKUAART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(bromomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(bromomethyl)pyridine-3-carboxylate
• Synonyms: 6-Bromomethyl-nicotinic acid methyl ester; METHYL 6-(BROMOMETHYL)NICOTINATE

Database IDs

• CAS Number: 131803-48-0
• MDL Number: MFCD10566280
• PubChem SID: 162058636
• PubChem CID: 12752237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6129344
• LogD (pH = 7.4): 1.6132555
• Log P: 1.6132596
• Molar Refractivity: 48.2546 cm^3
• Polarizability: 18.536333 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 98%