ethyl 2-{7-methylimidazo[1,2-a]pyrimidin-2-yl}acetate

• ChemBase ID: 244561
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12n(cc(n1)CC(=O)OCC)ccc(n2)C
• Canonical SMILES: CCOC(=O)Cc1cn2c(n1)nc(cc2)C
• InChI: InChI=1S/C11H13N3O2/c1-3-16-10(15)6-9-7-14-5-4-8(2)12-11(14)13-9/h4-5,7H,3,6H2,1-2H3
• InChIKey: DVWYJRUVUDLYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{7-methylimidazo[1,2-a]pyrimidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{7-methylimidazo[1,2-a]pyrimidin-2-yl}acetate
• Synonyms: ethyl 2-{7-methylimidazo[1,2-a]pyrimidin-2-yl}acetate

Database IDs

• MDL Number: MFCD11226453
• PubChem SID: 164300471
• PubChem CID: 326090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46319753
• LogD (pH = 7.4): 0.46494338
• Log P: 0.4649657
• Molar Refractivity: 59.8344 cm^3
• Polarizability: 22.326162 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%