methyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 64651
• Molecular Formular: C8H5Cl2N3O2
• Molecular Mass: 246.0502
• Monoisotopic Mass: 244.97588178
• SMILES: c12n(c(cc(n2)Cl)Cl)ncc1C(=O)OC
• Canonical SMILES: COC(=O)c1cnn2c1nc(Cl)cc2Cl
• InChI: InChI=1S/C8H5Cl2N3O2/c1-15-8(14)4-3-11-13-6(10)2-5(9)12-7(4)13/h2-3H,1H3
• InChIKey: LCMDZGZZFUIKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: methyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Methyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 1053656-37-3
• MDL Number: MFCD10566316
• PubChem SID: 162030390
• PubChem CID: 37819002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7997254
• LogD (pH = 7.4): 1.7997267
• Log P: 1.7997267
• Molar Refractivity: 66.4709 cm^3
• Polarizability: 20.917284 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%