ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-2-carboxylate

• ChemBase ID: 274433
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nc2n(c1)CCCN2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)NCCC2
• InChI: InChI=1S/C9H13N3O2/c1-2-14-8(13)7-6-12-5-3-4-10-9(12)11-7/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: QLUHDKGNAMXJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD18838812
• PubChem SID: 164330343
• PubChem CID: 15152328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49242964
• LogD (pH = 7.4): 0.66725487
• Log P: 0.67005
• Molar Refractivity: 52.8749 cm^3
• Polarizability: 19.324463 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%