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CAS No.: | 79100-24-6 |
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Name: | 5,6-dichloro-2-(methylsulfanyl)-1H-imidazo[4,5-b]pyrazine |
Molecular Structure: | |
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Formula: | C6H4Cl2N4S |
Molecular Weight: | 235.097 |
Synonyms: | 5,6-Dichloro-2-methylsulfanyl-1H-imidazo[4,5-b]pyrazine; |
Density: | 1.74 g/cm3 |
Boiling Point: | 389.1 °C at 760 mmHg |
Flash Point: | 189.1 °C |
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The CAS registry number of 3,4-Dichloro-8-methylsulfanyl-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraene is 79100-24-6. This chemical's molecular formula is C6H4Cl2N4S and molecular weight is 235.0938. What's more, both its IUPAC name and systematic name are the same which is called 5,6-Dichloro-2-methylsulfanyl-1H-imidazo[4,5-b]pyrazine.
Physical properties about 3,4-Dichloro-8-methylsulfanyl-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraene are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 68.9 Å2; (7)Index of Refraction: 1.729; (8)Molar Refractivity: 53.92 cm3; (9)Molar Volume: 135.1 cm3; (10)Surface Tension: 96.3 dyne/cm; (11)Density: 1.74 g/cm3; (12)Flash Point: 189.1 °C; (13)Enthalpy of Vaporization: 63.84 kJ/mol; (14)Boiling Point: 389.1 °C at 760 mmHg; (15)Vapour Pressure: 2.92E-06 mmHg at 25 °C.
Preparation of 3,4-Dichloro-8-methylsulfanyl-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraene: this chemical can be prepared by Iodomethane with 5,6-Dichloro-1H-imidazo[4,5-b]pyrazine-2-thiol. This reaction needs reagent NaOH and solvent Methanol at ambient temperature. The reaction time is 0.5 hours. The yield is 38 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1nc2nc(SC)nc2nc1Cl
(2) InChI: InChI=1/C6H4Cl2N4S/c1-13-6-11-4-5(12-6)10-3(8)2(7)9-4/h1H3,(H,9,10,11,12)
(3) InChIKey: ANAOAGLEJXEOHI-UHFFFAOYAS