ethyl 2-{6-bromo-1H,5H-imidazo[1,2-a]pyridin-3-yl}acetate

• ChemBase ID: 64645
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: n12c(CC(=O)OCC)c[nH]c1=CC=C(C2)Br
• Canonical SMILES: CCOC(=O)Cc1c[nH]c2=CC=C(Cn12)Br
• InChI: InChI=1S/C11H13BrN2O2/c1-2-16-11(15)5-9-6-13-10-4-3-8(12)7-14(9)10/h3-4,6,13H,2,5,7H2,1H3
• InChIKey: QGTULHRVMSMPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{6-bromo-1H,5H-imidazo[1,2-a]pyridin-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{6-bromo-1H,5H-imidazo[1,2-a]pyridin-3-yl}acetate
• Synonyms: Ethyl 2-(6-bromoimidazo[1,2-a]pyridin-3-yl)acetate

Database IDs

• CAS Number: 603311-76-8
• MDL Number: MFCD09839780
• PubChem SID: 162030384
• PubChem CID: 37818990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74306303
• LogD (pH = 7.4): 0.8489008
• Log P: 1.1572219
• Molar Refractivity: 77.2114 cm^3
• Polarizability: 24.649218 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%