ethyl 7-amino-5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 50839
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12n(c(cc(n2)O)N)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(O)cc2N
• InChI: InChI=1S/C9H10N4O3/c1-2-16-9(15)5-4-11-13-6(10)3-7(14)12-8(5)13/h3-4H,2,10H2,1H3,(H,12,14)
• InChIKey: VVEYHOUKUYSSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 7-amino-5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 7-amino-5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 90674-09-2
• MDL Number: MFCD12407820
• PubChem SID: 162055602
• PubChem CID: 45588470

CALCULATED PROPERTIES

• Acid pKa: 10.067985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56449926
• LogD (pH = 7.4): 0.56359583
• Log P: 0.5645148
• Molar Refractivity: 66.7956 cm^3
• Polarizability: 20.536732 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%