ethyl 2-(5-bromopyridin-3-yl)acetate

• ChemBase ID: 292891
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: CCOC(=O)Cc1cc(Br)cnc1
• Canonical SMILES: CCOC(=O)Cc1cncc(c1)Br
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)4-7-3-8(10)6-11-5-7/h3,5-6H,2,4H2,1H3
• InChIKey: NKTQZLOIRUPOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromopyridin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromopyridin-3-yl)acetate
• Synonyms: Ethyl 2-(5-bromopyridin-3-yl)acetate

Database IDs

• CAS Number: 847375-33-1
• PubChem SID: 180678422
• PubChem CID: 54116619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6628877
• LogD (pH = 7.4): 1.6647525
• Log P: 1.6647763
• Molar Refractivity: 52.3492 cm^3
• Polarizability: 20.453573 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%