ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 37918
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(c2n(nc1)cccn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)7-6-11-12-5-3-4-10-8(7)12/h3-6H,2H2,1H3
• InChIKey: JEMAMNBFHPIPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate; 3-(Ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine; Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester; Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 115932-00-8
• MDL Number: MFCD00847745
• PubChem SID: 161001225
• PubChem CID: 7021267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0132552
• LogD (pH = 7.4): 1.0132575
• Log P: 1.0132575
• Molar Refractivity: 60.5475 cm^3
• Polarizability: 18.708942 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C; 210-212°C
• Partition Coefficient: 0.283
• Hydrophobicity(logP): 0.981

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%