ethyl 2-{imidazo[1,2-a]pyrimidin-2-yl}acetate

• ChemBase ID: 240108
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12nc(cn1cccn2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cn2c(n1)nccc2
• InChI: InChI=1S/C10H11N3O2/c1-2-15-9(14)6-8-7-13-5-3-4-11-10(13)12-8/h3-5,7H,2,6H2,1H3
• InChIKey: GHPPPCRSQBZCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{imidazo[1,2-a]pyrimidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{imidazo[1,2-a]pyrimidin-2-yl}acetate
• Synonyms: ethyl 2-{imidazo[1,2-a]pyrimidin-2-yl}acetate

Database IDs

• MDL Number: MFCD11656487
• PubChem SID: 164296018
• PubChem CID: 12343874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3320769
• LogD (pH = 7.4): 0.33357638
• Log P: 0.3335955
• Molar Refractivity: 55.2429 cm^3
• Polarizability: 20.568497 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%