tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridine-4-carboxylate

• ChemBase ID: 71441
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N1(c2c(n[nH]c2)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1c[nH]n2)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-6-4-5-8-9(14)7-12-13-8/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: VUEOIIWQDOZFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2H,5H,6H,7H-pyrazolo[4,3-b]pyridine-4-carboxylate
• Synonyms: tert-Butyl 2H,4H,5H,6H,7H-pyrazolo-[4,3-b]pyridine-4-carboxylate; tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD22383945
• PubChem SID: 162037031
• PubChem CID: 71299236

CALCULATED PROPERTIES

• Acid pKa: 13.504288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4108162
• LogD (pH = 7.4): 1.4108297
• Log P: 1.4108301
• Molar Refractivity: 60.6403 cm^3
• Polarizability: 23.05663 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%