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5069-82-9

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Basic Information
CAS No.: 5069-82-9
Name: 6-(BUTYLTHIO)-PURINE
Article Data: 7
Molecular Structure:
Molecular Structure of 5069-82-9 (6-(BUTYLTHIO)-PURINE)
Formula: C9H12N4S
Molecular Weight: 208.287
Synonyms: 1H-Purine,6-(butylthio)- (9CI);Purine, 6-(butylthio)- (6CI,7CI,8CI);6-n-Butylmercaptopurine;NSC 17205;
EINECS: 225-774-9
Density: 1.28 g/cm3
Boiling Point: 457.6 °C at 760 mmHg
Flash Point: 230.6 °C
PSA: 79.76000
LogP: 2.24510
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Specification

The CAS register number of 9H-Purine,6-(butylthio)- is 5069-82-9. It also can be called as 6-n-Butylmercaptopurine and the IUPAC name about this chemical is 6-butylsulfanyl-7H-purine. The molecular formula about this chemical is C9H12N4S and the molecular weight is 208.28.

Physical properties about 9H-Purine,6-(butylthio)- are: (1)ACD/LogP: 1.71; (2)ACD/LogD (pH 5.5): 1.71; (3)ACD/LogD (pH 7.4): 1.68; (4)ACD/BCF (pH 5.5): 11.72; (5)ACD/BCF (pH 7.4): 10.86; (6)ACD/KOC (pH 5.5): 202.55; (7)ACD/KOC (pH 7.4): 187.7; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 68.9 Å2; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 58.16 cm3; (14)Molar Volume: 162.1 cm3; (15)Polarizability: 23.05x10-24cm3; (16)Surface Tension: 70.1 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 230.6 °C; (19)Enthalpy of Vaporization: 69.03 kJ/mol; (20)Boiling Point: 457.6 °C at 760 mmHg; (21)Vapour Pressure: 3.99E-08 mmHg at 25 °C.

Preparation: this chemical can be prepared by 6-methylsulfanyl-7(9)H-purine and butane-1-thiol. This reaction will need reagent of KOH. The reaction needs heating. The yield is about 92%.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(SCCCC)c2c(nc1)ncn2
(2)InChI: InChI=1/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
(3)InChIKey: VSDRAVPZXXXJDG-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
(5)Std. InChIKey: VSDRAVPZXXXJDG-UHFFFAOYSA-N

The toxicity data are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 parenteral 181mg/kg (181mg/kg)   Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.