ethyl 4-bromopyridine-2-carboxylate

• ChemBase ID: 287570
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OCC)c1nccc(Br)c1
• Canonical SMILES: CCOC(=O)c1cc(Br)ccn1
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)7-5-6(9)3-4-10-7/h3-5H,2H2,1H3
• InChIKey: ATVHAWNFNGFPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromopyridine-2-carboxylate
• Synonyms: Ethyl 4-bromopicolinate; 4-BROMOPYRIDINE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 62150-47-4
• PubChem SID: 180673101
• PubChem CID: 44181850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0704446
• LogD (pH = 7.4): 2.070461
• Log P: 2.0704613
• Molar Refractivity: 47.9258 cm^3
• Polarizability: 18.630608 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%