tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 93781
• Molecular Formular: C11H12FN3O2
• Molecular Mass: 237.2302832
• Monoisotopic Mass: 237.09135486
• SMILES: n1c2c(ccc1F)c(n[nH]2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1ccc(n2)F)OC(C)(C)C
• InChI: InChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: INGAFDNQIOIZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: 3-(tert-Butoxycarbonyl)-6-fluoro-1H-pyrazolo[3,4-b]pyridine; tert-Butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate 97%; tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

Database IDs

• CAS Number: 155601-71-1
• MDL Number: MFCD06797502
• PubChem SID: 162080447
• PubChem CID: 7127829

CALCULATED PROPERTIES

• Acid pKa: 8.79968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2258043
• LogD (pH = 7.4): 2.2094731
• Log P: 2.2260168
• Molar Refractivity: 60.5588 cm^3
• Polarizability: 22.777588 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165.5-168.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%