tert-butyl 3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 63793
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: C1c2[nH]nc(O)c2CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c(O)n[nH]2)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-5-4-8-7(6-14)9(15)13-12-8/h4-6H2,1-3H3,(H2,12,13,15)
• InChIKey: DTLXVAXCKABFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 3-hydroxy-1,4,6,7-tetrahydropyrazolo[4,3-c]-pyridine-5-carboxylate

Database IDs

• CAS Number: 152559-30-3
• MDL Number: MFCD11501668
• PubChem SID: 162029532
• PubChem CID: 384447

CALCULATED PROPERTIES

• Acid pKa: 7.844827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1391083
• LogD (pH = 7.4): 1.0098023
• Log P: 1.1410521
• Molar Refractivity: 63.5804 cm^3
• Polarizability: 23.711502 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%