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

• ChemBase ID: 28317
• Molecular Formular: C9H8ClN3O3
• Molecular Mass: 241.63112
• Monoisotopic Mass: 241.02541881
• SMILES: c12n(c(cc(n2)CCl)O)ncc1C(=O)OC
• Canonical SMILES: COC(=O)c1cnn2c1nc(CCl)cc2O
• InChI: InChI=1S/C9H8ClN3O3/c1-16-9(15)6-4-11-13-7(14)2-5(3-10)12-8(6)13/h2,4,14H,3H2,1H3
• InChIKey: SMKRDNLBYOSHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03450753
• PubChem SID: 160991624
• PubChem CID: 4565175

CALCULATED PROPERTIES

• Acid pKa: 8.04072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1096609
• LogD (pH = 7.4): 1.0231646
• Log P: 1.1108892
• Molar Refractivity: 66.3778 cm^3
• Polarizability: 21.28321 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false