1H-Purin-6-amine,2-(methylthio)- supplier

Name
2-methylsulfanyl-7H-purin-6-amine
EINECS
CAS No. 1198-83-0
Article Data7
CAS DataBase
Density 1.55 g/cm³
Solubility
Melting Point
Formula C₆H₇N₅S
Boiling Point 628.2 °C at 760 mmHg
Molecular Weight 181.221
Flash Point 333.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 105.78000
LogP 1.23820

1H-Purin-6-amine,2-(methylthio)- Specification

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.

Product Name

2-methylsulfanyl-7H-purin-6-amine

1H-Purin-6-amine,2-(methylthio)- Specification

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