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| CAS No.: | 916325-85-4 |
|---|---|
| Name: | 5-Bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H4BrN3O2 |
| Molecular Weight: | 242.032 |
| Synonyms: | 1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid, 5-bromo-; |
| Density: | 2.068g/cm3 |
| Boiling Point: | 492.256 °C at 760 mmHg |
| Flash Point: | 251.507 °C |
| PSA: | 78.87000 |
| LogP: | 1.41860 |
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- Total:38 Page 1 of 1 1
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Specification
This product is an organic compound with the formula C7H4BrN3O2. The IUPAC name of this chemical is 5-Bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid. With the CAS registry number 916325-85-4, it is also named as 1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid, 5-bromo-. In addition, the molecular weight is 242.03.
Physical properties of 5-Bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.87 Å2; (11)Index of Refraction: 1.785; (12)Molar Refractivity: 49.331 cm3; (13)Molar Volume: 117.033 cm3; (14)Polarizability: 19.556×10-24cm3; (15)Surface Tension: 101.672 dyne/cm; (16)Density: 2.068 g/cm3; (17)Flash Point: 251.507 °C; (18)Enthalpy of Vaporization: 79.952 kJ/mol; (19)Boiling Point: 492.256 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cnc2c1c(n[nH]2)C(=O)O)Br
(2)Std. InChI: InChI=1S/C7H4BrN3O2/c8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h1-2H,(H,12,13)(H,9,10,11)
(3)Std. InChIKey: JSXAWNXOASHZLY-UHFFFAOYSA-N