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CAS No.: | 1198-83-0 |
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Name: | 2-methylsulfanyl-7H-purin-6-amine |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C6H7N5S |
Molecular Weight: | 181.221 |
Synonyms: | NSC 7235;1H-Purin-6-amine,2-(methylthio)- (9CI);Adenine, 2-(methylthio)- (6CI,7CI,8CI);2-(Methylthio)adenine;2-Methylthio-6-aminopurine;6-Amino-2-(methylthio)purine; |
Density: | 1.55 g/cm3 |
Boiling Point: | 628.2 °C at 760 mmHg |
Flash Point: | 333.7 °C |
PSA: | 105.78000 |
LogP: | 1.23820 |
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The 1H-Purin-6-amine, 2-(methylthio)-, with the CAS registry number of 1198-83-0, is also known as 2-(Methylsulfanyl)-1H-purin-6-amine. This chemical's molecular formula is C6H7N5S and molecular weight is 181.2183. What's more, its IUPAC name is 2-Methylsulfanyl-7H-purin-6-amine. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about 1H-Purin-6-amine, 2-(methylthio)- are: (1)ACD/LogP: -0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.91; (8)ACD/KOC (pH 7.4): 7.06; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 72.14 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 47.88 cm3; (15)Molar Volume: 116.2 cm3; (16)Surface Tension: 110.6 dyne/cm; (17)Density: 1.55 g/cm3; (18)Flash Point: 333.7 °C; (19)Enthalpy of Vaporization: 92.96 kJ/mol; (20)Boiling Point: 628.2 °C at 760 mmHg; (21)Vapour Pressure: 1.08E-15 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c(c2c(nc1SC)ncn2)N
(2) InChI: InChI=1/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)
(3) InChIKey: FXGXEFXCWDTSQK-UHFFFAOYAG
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 560mg/kg (560mg/kg) | Pharmaceutical Chemistry Journal Vol. 20, Pg. 493, 1986. |