tert-butyl 4-{7-hydroxypyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate

• ChemBase ID: 63817
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n12nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc1nccc2O
• Canonical SMILES: O=C(N1CCC(CC1)c1nn2c(c1)nccc2O)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-8-5-11(6-9-19)12-10-13-17-7-4-14(21)20(13)18-12/h4,7,10-11,21H,5-6,8-9H2,1-3H3
• InChIKey: AALGYBNRMWLQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{7-hydroxypyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{7-hydroxypyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(7-hydroxypyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1228631-09-1
• MDL Number: MFCD16618564
• PubChem SID: 162029556
• PubChem CID: 49761272

CALCULATED PROPERTIES

• Acid pKa: 9.075534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9567153
• LogD (pH = 7.4): 1.9479129
• Log P: 1.9568394
• Molar Refractivity: 95.026 cm^3
• Polarizability: 32.62444 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%