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CAS No.: | 89581-80-6 |
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Name: | 2-chloro-8-(methylthio)-7H-purine |
Molecular Structure: | |
Formula: | C6H5ClN4S |
Molecular Weight: | 200.651 |
Synonyms: | Purine,2-chloro-8-(methylthio)- (7CI);2-Chloro-8-(methylthio)-7H-purine; |
Density: | 1.61 g/cm3 |
Boiling Point: | 345.4 °C at 760 mmHg |
Flash Point: | 162.7 °C |
PSA: | 79.76000 |
LogP: | 1.72820 |
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The 2-Chloro-8-(methylthio)-7H-purine with the cas number 89581-80-6 is also called 9H-Purine,2-chloro-8-(methylthio)-. Its molecular formula is C6H5ClN4S. The product category is chiral chemicals. This chemical should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 0.42; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 79.76 Å2; (9)Index of Refraction: 1.722; (10)Molar Refractivity: 49.09 cm3; (11)Molar Volume: 123.9 cm3; (12)Polarizability: 19.46×10-24cm3; (13)Surface Tension: 94 dyne/cm; (14)Enthalpy of Vaporization: 58.94 kJ/mol; (15)Vapour Pressure: 6.18×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CSc1[nH]c2cnc(nc2n1)Cl
(2)InChI: InChI=1/C6H5ClN4S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H,8,9,10,11)
(3)InChIKey: PAODHCXGZRFCRJ-UHFFFAOYAE