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| CAS No.: | 155601-71-1 |
|---|---|
| Name: | TERT-BUTYL 6-FLUORO-1H-PYRAZOLO[3,4-B]PYRIDINE-3-CARBOXYLATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C11H12FN3O2 |
| Molecular Weight: | 237.234 |
| Synonyms: | 6-Fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylicacid tert-butyl ester;tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate; |
| Density: | 1.318 g/cm3 |
| Melting Point: | 165.5-168.5 °C |
| Boiling Point: | 378 °C at 760 mmHg |
| Flash Point: | 182.4 °C |
| Risk Codes: | Harmful:; ">  Harmful:; |
| PSA: | 67.87000 |
| LogP: | 2.05230 |
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Specification
The 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid, 6-fluoro-, 1,1-dimethylethyl ester, with the CAS registry number 155601-71-1, is also known as 6-Fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylicacid tert-butyl ester. This chemical's molecular formula is C11H12FN3O2 and molecular weight is 237.23. What's more, its systematic name is tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate.
Physical properties of 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid, 6-fluoro-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 2.629; (5)ACD/BCF (pH 5.5): 124.033; (6)ACD/BCF (pH 7.4): 45.971; (7)ACD/KOC (pH 5.5): 1089.964; (8)ACD/KOC (pH 7.4): 403.98; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.87 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 60.342 cm3; (15)Molar Volume: 179.99 cm3; (16)Polarizability: 23.922×10-24cm3; (17)Surface Tension: 52.906 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 182.398 °C; (20)Enthalpy of Vaporization: 62.582 kJ/mol; (21)Boiling Point: 377.984 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)c1c2ccc(nc2[nH]n1)F
(2)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)
(3)InChIKey: INGAFDNQIOIZHC-UHFFFAOYSA-N