ethyl imidazo[1,2-a]pyrimidine-6-carboxylate

• ChemBase ID: 284451
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12n(cc(cn1)C(=O)OCC)ccn2
• Canonical SMILES: CCOC(=O)c1cnc2n(c1)ccn2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-8(13)7-5-11-9-10-3-4-12(9)6-7/h3-6H,2H2,1H3
• InChIKey: QAWMOVNRHMJIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl imidazo[1,2-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl imidazo[1,2-a]pyrimidine-6-carboxylate
• Synonyms: ethyl imidazo[1,2-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD10697394
• PubChem SID: 180669982
• PubChem CID: 54595986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16609627
• LogD (pH = 7.4): 0.1675611
• Log P: 0.16757981
• Molar Refractivity: 51.5635 cm^3
• Polarizability: 18.720615 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%