ethyl 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 300310
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: CCOC(=O)c1cnn2c1nc(cc2O)C
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(C)cc2O
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-13-8(14)4-6(2)12-9(7)13/h4-5,14H,3H2,1-2H3
• InChIKey: GFUZPKGLBRKGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: 5-Methyl-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester; Ethyl 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD00218702

CALCULATED PROPERTIES

• Acid pKa: 8.129376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92935
• LogD (pH = 7.4): 0.8574322
• Log P: 0.9303534
• Molar Refractivity: 66.3732 cm^3
• Polarizability: 21.122211 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%