ethyl 3-bromo-7-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 289619
• Molecular Formular: C9H8BrN3O3
• Molecular Mass: 286.08212
• Monoisotopic Mass: 284.97490313
• SMILES: O=C(c1c(O)n2c(nc1)c(Br)cn2)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1O)ncc2Br
• InChI: InChI=1S/C9H8BrN3O3/c1-2-16-9(15)5-3-11-7-6(10)4-12-13(7)8(5)14/h3-4,14H,2H2,1H3
• InChIKey: VSSOHNRUSIYEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-7-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-7-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 3-bromo-7-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 43024-63-1
• PubChem SID: 180675150
• PubChem CID: 18526368

CALCULATED PROPERTIES

• Acid pKa: 8.094793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2166526
• LogD (pH = 7.4): 2.139716
• Log P: 2.2177358
• Molar Refractivity: 69.4045 cm^3
• Polarizability: 22.394684 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%