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Home> Encyclopedia > Hot Product Listed 9   > 9H-Purine,2-chloro-8-(methylthio)-
89581-80-6 structure

9H-Purine,2-chloro-8-(methylthio)-

Iupac Name:2-chloro-8-methylsulfanyl-7H-purine
CAS No.:89581-80-6
Molecular Weight:200.644
Molecular Formula:C6H5ClN4S (isomer)
Properties
Density
1.61
Boiling Point
345.4 °C at 760 mmHg
Refractive Index
1.722
Flash Point
345.4 °C at 760 mmHg
HS Code
2933990090
Safety and Handling
Specification

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

Computational chemical data
  • Molecular Weight:200.644g/mol
  • Molecular Formula:C6H5ClN4S
  • Compound Is Canonicalized:True
  • Exact Mass:199.992
  • Monoisotopic Mass:199.992
  • Complexity:170
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:79.8A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjgABEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAYQAAAACAjBFwSv8L7JkAig ARZnZACA0i3REqABUSA4dBCASIBASEAUBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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