ethyl 2-(4-bromopyridin-2-yl)acetate

• ChemBase ID: 802871
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)OCC)c1nccc(c1)Br
• Canonical SMILES: CCOC(=O)Cc1cc(Br)ccn1
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-8-5-7(10)3-4-11-8/h3-5H,2,6H2,1H3
• InChIKey: UNQUMGSSWNEUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromopyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-bromopyridin-2-yl)acetate
• Synonyms: (4-BROMO-PYRIDIN-2-YL)-ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1060814-91-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.048546
• LogD (pH = 7.4): 2.0506003
• Log P: 2.0506268
• Molar Refractivity: 51.9772 cm^3
• Polarizability: 20.450035 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%