ethyl 5-(chloromethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 270347
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: n12c(c(c(n1)C)C(=O)OCC)[nH]c(cc2=O)CCl
• Canonical SMILES: CCOC(=O)c1c(C)nn2c1[nH]c(CCl)cc2=O
• InChI: InChI=1S/C11H12ClN3O3/c1-3-18-11(17)9-6(2)14-15-8(16)4-7(5-12)13-10(9)15/h4,13H,3,5H2,1-2H3
• InChIKey: BRSXCARUZNBRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 5-(chloromethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD17480373
• PubChem SID: 164326257
• PubChem CID: 50987999

CALCULATED PROPERTIES

• Acid pKa: 10.719044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1069738
• LogD (pH = 7.4): 1.1067784
• Log P: 1.1069763
• Molar Refractivity: 68.6061 cm^3
• Polarizability: 24.732943 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%