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Basic Information
CAS No.: 271-71-6
Name: 1H-pyrazolo[3,4-b]pyridine
Molecular Structure:
Molecular Structure of 271-71-6 (1H-pyrazolo[3,4-b]pyridine)
Formula: C6H5N3
Molecular Weight: 119.126
Synonyms: 1H-pyrazolo(3,4-b)pyridine;2H-pyrazolo[3,4-b]pyridine;
Density: 1.349 g/cm3
Melting Point: 99-101oC
Boiling Point: 294.466 °C at 760 mmHg
Flash Point: 145.716 °C
Appearance: Pale orange solid
PSA: 41.57000
LogP: 0.95790
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Specification

The Pyrazolo(3,4-b)pyridine, with the CAS registry number 271-71-6, is also called pyrazolo(3,4-b)pyridine. And the molecular formula of the chemical is C6H5N3. What's more, it is a kind of pyrazole derivative which is always used as kinase inhibitors.

The characteristics of Pyrazolo(3,4-b)pyridine are as followings: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.911; (4)ACD/LogD (pH 7.4): 0.913; (5)ACD/BCF (pH 5.5): 2.898; (6)ACD/BCF (pH 7.4): 2.906; (7)ACD/KOC (pH 5.5): 74.421; (8)ACD/KOC (pH 7.4): 74.617; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 34.711 cm3; (15)Molar Volume: 88.319 cm3; (16)Polarizability: 13.761×10-24cm3; (17)Surface Tension: 73.965 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 145.716 °C; (20)Enthalpy of Vaporization: 51.272 kJ/mol; (21)Boiling Point: 294.466 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2cn[nH]c2nc1
(2)InChI: InChI=1/C6H5N3/c1-2-5-4-8-9-6(5)7-3-1/h1-4H,(H,7,8,9)
(3)InChIKey: GVLRTOYGRNLSDW-UHFFFAOYAV