Name: 1H-Pyrazolo[3,4-b]pyridine,3-methyl-(9CI)
SKU: 116834-96-9

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Basic Information

Molecular Structure:
CAS No.:	116834-96-9
Name:	1H-Pyrazolo[3,4-b]pyridine,3-methyl-(9CI)
Article Data:	19

Formula:	C₇H₇N₃
Molecular Weight:	133.15100
Synonyms:	3-methyl-2H-pyrazolo[3,4-b]pyridine
Density:	1.273 g/cm³
Melting Point:	158-160 °C
Boiling Point:	304.3 °C at 760 mmHg
Flash Point:	146.9 °C
Risk Codes:	20/21/22
Safety:	36/37
PSA:	41.57000
LogP:	1.26630

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Specification

The 1H-Pyrazolo[3,4-b]pyridine,3-methyl-, with its CAS registry number 116834-96-9, has the systematic name of 3-methyl-2H-pyrazolo[3,4-b]pyridine. And it has the molecular formula of C₇H₇N₃. Besides, it belongs to the product categories which include Pyridine.

The characteristics of 1H-Pyrazolo[3,4-b]pyridine,3-methyl- are as follows: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 80; (8)ACD/KOC (pH 7.4): 82; (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: 1.68; (14)Molar Refractivity: 39.536 cm³; (15)Molar Volume: 104.594 cm³; (16)Polarizability: 15.673×10^-24cm³; (17)Surface Tension: 64.707 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 146.868 °C; (20)Enthalpy of Vaporization: 52.285 kJ/mol; (21)Boiling Point: 304.256 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

The production method of this chemical is as below: 3-Acetyl-2-chloropyridine could react to produce 1H-Pyrazolo[3,4-b]pyridine,3-methyl-, and it happens in the reagent of hydrazine hydrate and the solvent of ethanol in the condition of heating for 10 hours.

Use of this chemical: 1H-Pyrazolo[3,4-b]pyridine,3-methyl- could react to produce 3-methyl-5-nitro-1H-pyrazolo[3,4-b]pyridine, and this reaction could happen in the reagent of sulfuric acid, 90 percent nitric acid at 90 °C for about half an hour.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Cc1c2cccnc2[nH]n1
(2)InChI:InChI=1/C7H7N3/c1-5-6-3-2-4-8-7(6)10-9-5/h2-4H,1H3,(H,8,9,10)
(3)InChIKey:STHBHEYNLYNJAM-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C7H7N3/c1-5-6-3-2-4-8-7(6)10-9-5/h2-4H,1H3,(H,8,9,10)
(5)Std. InChIKey:STHBHEYNLYNJAM-UHFFFAOYSA-N