ethyl 2-[(2-bromopyridin-3-yl)oxy]acetate

• ChemBase ID: 37031
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: c1cnc(c(c1)OCC(=O)OCC)Br
• Canonical SMILES: CCOC(=O)COc1cccnc1Br
• InChI: InChI=1S/C9H10BrNO3/c1-2-13-8(12)6-14-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
• InChIKey: NRLUWIISBQIZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850349-18-7
• MDL Number: MFCD08706080
• PubChem SID: 161000338
• PubChem CID: 17999219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5528421
• LogD (pH = 7.4): 1.5528618
• Log P: 1.552862
• Molar Refractivity: 54.4316 cm^3
• Polarizability: 21.273397 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false