ethyl 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 258470
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: c12n(c(cc(n2)CCl)O)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(CCl)cc2O
• InChI: InChI=1S/C10H10ClN3O3/c1-2-17-10(16)7-5-12-14-8(15)3-6(4-11)13-9(7)14/h3,5,15H,2,4H2,1H3
• InChIKey: JSHHLXLCSOBACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD11839858
• PubChem SID: 164314380
• PubChem CID: 39870600

CALCULATED PROPERTIES

• Acid pKa: 7.340092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4615737
• LogD (pH = 7.4): 1.1442658
• Log P: 1.4676973
• Molar Refractivity: 71.1264 cm^3
• Polarizability: 23.09731 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%