ethyl 6-bromopyridine-2-carboxylate

• ChemBase ID: 67345
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(cccc(n1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(n1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-4-3-5-7(9)10-6/h3-5H,2H2,1H3
• InChIKey: OONBOXSIWCBAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-bromopyridine-2-carboxylate
• Synonyms: Ethyl 6-bromopyridine-2-carboxylate; Ethyl 6-bromopicolinate; Ethyl 6-bromopyridine-2-carboxylate 98%

Database IDs

• CAS Number: 21190-88-5
• MDL Number: MFCD04116913
• PubChem SID: 162033080
• PubChem CID: 2758810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2759833
• LogD (pH = 7.4): 2.2759833
• Log P: 2.2759833
• Molar Refractivity: 48.768 cm^3
• Polarizability: 18.682676 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%