CAS No.29274-28-0,5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29274-28-0
Name:	5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
Article Data:	10

Formula:	C₆H₄ClN₃
Molecular Weight:	153.571
Synonyms:	NSC 213281;4-Chloro-1H-pyrazolo[3,4-b]pyridine;1H-Pyrazolo[3,4-b]pyridine, 4-chloro-;1H-Pyrazolo[3,4-b]pyridine, 4-chloro- (8CI 9CI);5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene;
Density:	1.531 g/cm³
Boiling Point:	308.2 °C at 760 mmHg
Flash Point:	169 °C
PSA:	41.57000
LogP:	1.61130

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Specification

The 1H-Pyrazolo[3,4-b]pyridine,4-chloro-, with the CAS registry number 29274-28-0, has the systematic name of 4-chloro-1H-pyrazolo[3,4-b]pyridine. It belongs to the following product categories: Oxiranes; Simple 3-Membered Ring Compounds; Epoxides; Organic Building Blocks; Oxygen Compounds. And the molecular formula of the chemical is C₆H₄ClN₃.

The characteristics of 1H-Pyrazolo[3,4-b]pyridine,4-chloro- are as followings: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.4; (6)ACD/BCF (pH 7.4): 4.21; (7)ACD/KOC (pH 5.5): 100.5; (8)ACD/KOC (pH 7.4): 96.24; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 39.6 cm³; (15)Molar Volume: 100.2 cm³; (16)Polarizability: 15.7×10^-24cm³; (17)Surface Tension: 74.7 dyne/cm; (18)Density: 1.531 g/cm³; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 52.69 kJ/mol; (21)Boiling Point: 308.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00126 mmHg at 25°C.

Uses of 1H-Pyrazolo[3,4-b]pyridine,4-chloro-: It can react with methanol to produce 4-Methoxy-1H-pyrazolo[3,4-b]pyridine. This reaction will need reagent NaOH, and the menstruum H₂O. The reaction time is 16 hours with temperature of 150°C, and the yield is about 48%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccnc2c1cnn2
(2)InChI: InChI=1/C6H4ClN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
(3)InChIKey: AKWQSKVILVJWPC-UHFFFAOYAA