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9H-Purine,6-(hexylthio)-

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Name

9H-Purine,6-(hexylthio)-

EINECS 253-352-4
CAS No. 37109-78-7 Density 1.21 g/cm3
PSA 79.76000 LogP 3.02530
Solubility N/A Melting Point N/A
Formula C11H16N4S Boiling Point 466.8 °C at 760 mmHg
Molecular Weight 236.341 Flash Point 236.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 37109-78-7 (6-(hexylthio)-1H-purine) Hazard Symbols N/A
Synonyms

1H-Purine,6-(hexylthio)- (9CI);Purine, 6-(hexylthio)- (6CI,7CI);6-Hexylmercaptopurine;6-n-Hexylmercaptopurine;NSC 22776;

 

9H-Purine,6-(hexylthio)- Specification

The 9H-Purine,6-(hexylthio)- is an organic compound with the formula C11H16N4S. The IUPAC name of this chemical is 6-Hexylsulfanyl-7H-purine. With the CAS registry number 37109-78-7, it is also named as 1H-Purine, 6-(hexylthio)-. Besides, its molecular weight is 236.33654.

Physical properties about 9H-Purine,6-(hexylthio)- are: (1)ACD/LogP: 2.77; (2)ACD/LogD (pH 5.5): 2.77; (3)ACD/LogD (pH 7.4): 2.74; (4)ACD/BCF (pH 5.5): 75.26; (5)ACD/BCF (pH 7.4): 70.52; (6)ACD/KOC (pH 5.5): 766.72; (7)ACD/KOC (pH 7.4): 718.34; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 68.9 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 67.42 cm3; (14)Molar Volume: 194.8 cm3; (15)Polarizability: 26.72×10-24 cm3; (16)Surface Tension: 63.1 dyne/cm; (17)Density: 1.21 g/cm3; (18)Flash Point: 236.1 °C; (19)Enthalpy of Vaporization: 70.08 kJ/mol; (20)Boiling Point: 466.8 °C at 760 mmHg; (21)Vapour Pressure: 1.92E-08 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1,7(9)-Dihydro-purine-6-thione. This reaction will need reagent K2CO3 and solvent N,N-Dimethyl-acetamide. The reaction temperature of 20 °C. The yield is about 59%.

9H-Purine,6-(hexylthio)- can be obtained by 1,7(9)-Dihydro-purine-6-thione

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)
(2)InChIKey: DPEYVWBFEYXFIT-UHFFFAOYAB
(3)Std. InChI: InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)
(4)Std. InChIKey: DPEYVWBFEYXFIT-UHFFFAOYSA-N

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