ethyl 7-chloroimidazo[1,2-c]pyrimidine-2-carboxylate

• ChemBase ID: 64919
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1c(cc2n(c1)cc(n2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cn2c(n1)cc(nc2)Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-4-13-5-11-7(10)3-8(13)12-6/h3-5H,2H2,1H3
• InChIKey: WMQUXPLJSXZVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloroimidazo[1,2-c]pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 7-chloroimidazo[1,2-c]pyrimidine-2-carboxylate
• Synonyms: Ethyl 7-chloroimidazo[1,2-c]-pyrimidine-2-carboxylate; Ethyl 7-chloroimidazo[1,2-c]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 1105187-40-3
• MDL Number: MFCD11045730
• PubChem SID: 162030658
• PubChem CID: 46839971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92874146
• LogD (pH = 7.4): 0.9315169
• Log P: 0.9315524
• Molar Refractivity: 56.4004 cm^3
• Polarizability: 20.727352 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%