1H-Pyrazolo[3,4-d]pyrimidine,3-chloro-6-(methylthio)- (100859-88-9)

The 3-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine with the cas number 100859-88-9 is also called 1H-Pyrazolo[3,4-d]pyrimidine,3-chloro-6-(methylthio)-. Its molecular formula is C₆H₅ClN₄S. This chemical should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.683 ; (4)ACD/BCF (pH 5.5): 1.581; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 37.783; (7)ACD/KOC (pH 7.4): 1.684; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 79.76Ų; (12)Index of Refraction: 1.722; (13)Molar Refractivity: 49.097 cm³; (14)Molar Volume: 123.988 cm³; (15)Polarizability: 19.463×10^-24cm³; (16)Surface Tension: 94.034 dyne/cm; (17)Enthalpy of Vaporization: 68.655 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CSc1ncc2c(n1)[nH]nc2Cl
(2)InChI: InChI=1/C6H5ClN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
(3)InChIKey: HXUMCGPDKBIKSQ-UHFFFAOYAU