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

• ChemBase ID: 41119
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(nc2n(c1)cccn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-8(13)7-6-12-5-3-4-10-9(12)11-7/h3-6H,2H2,1H3
• InChIKey: SORASSFGEFQWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl imidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl imidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: Ethy imidazol[1,2-a]pyrimidine-2-carboxylate; Ethyl imidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 64951-06-0
• MDL Number: MFCD02186164
• PubChem SID: 162045882
• PubChem CID: 2759351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35334608
• LogD (pH = 7.4): 0.35342908
• Log P: 0.35343015
• Molar Refractivity: 51.1915 cm^3
• Polarizability: 18.72588 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%