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22052-03-5

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Basic Information
CAS No.: 22052-03-5
Name: 8-CHLOROGUANINE
Molecular Structure:
Molecular Structure of 22052-03-5 (8-CHLOROGUANINE)
Formula: C5H4ClN5O
Molecular Weight: 185.573
Synonyms: 6H-Purin-6-one,2-amino-8-chloro-1,7-dihydro- (9CI);Guanine, 8-chloro- (8CI);8-Chloroguanine;
Density: 2.37 g/cm3
Boiling Point: 563.3 °C at 760 mmHg
Flash Point: 294.4 °C
PSA: 100.45000
LogP: 0.46300
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Specification

The CAS registry number of 6H-Purin-6-one,2-amino-8-chloro-1,9-dihydro- is 22052-03-5. This chemical is also named as 8- Oroguanine. In addition, its molecular formula is C5H4ClN5O and molecular weight is 185.5712. Its IUPAC name is called 2-amino-8-chloro-3,7-dihydropurin-6-one.

Physical properties about 6H-Purin-6-one,2-amino-8-chloro-1,9-dihydro- are: (1)ACD/LogP: -1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -1.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.07; (8)ACD/KOC (pH 7.4): 3.2; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 2.037; (13)Molar Refractivity: 40.06 cm3; (14)Molar Volume: 78.1 cm3; (15)Surface Tension: 119.4 dyne/cm; (16)Density: 2.37 g/cm3; (17)Flash Point: 294.4 °C; (18)Enthalpy of Vaporization: 84.66 kJ/mol; (19)Boiling Point: 563.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C(\Nc1nc(Cl)nc12)N
(2)InChI: InChI=1/C5H4ClN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
(3)InChIKey: YCFWZXAEOXKNHL-UHFFFAOYAI