ethyl 6-(bromomethyl)pyridine-3-carboxylate

• ChemBase ID: 53875
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1c(ncc(c1)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)c1ccc(nc1)CBr
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)7-3-4-8(5-10)11-6-7/h3-4,6H,2,5H2,1H3
• InChIKey: LPVLWROJDKJMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(bromomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(bromomethyl)pyridine-3-carboxylate
• Synonyms: 6-Bromomethyl-nicotinic acid ethyl ester; Ethyl 6-(bromomethyl)pyridine-3-carboxylate

Database IDs

• CAS Number: 178264-57-8
• MDL Number: MFCD10566281
• PubChem SID: 162058638
• PubChem CID: 22252819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9697436
• LogD (pH = 7.4): 1.9700634
• Log P: 1.9700675
• Molar Refractivity: 53.0032 cm^3
• Polarizability: 20.33872 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%