ethyl 2-(6-bromopyridin-2-yl)acetate

• ChemBase ID: 802872
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O(C(=O)Cc1nc(ccc1)Br)CC
• Canonical SMILES: CCOC(=O)Cc1cccc(n1)Br
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3
• InChIKey: LTRSPLNQOMJCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-bromopyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-bromopyridin-2-yl)acetate
• Synonyms: ETHYL 2-(6-BROMOPYRIDIN-2-YL)ACETATE

Database IDs

• CAS Number: 955369-63-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2561429
• LogD (pH = 7.4): 2.2561486
• Log P: 2.2561486
• Molar Refractivity: 52.8194 cm^3
• Polarizability: 20.502806 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%