9H-Purine,6-(2-propen-1-ylthio)- supplier

Name
6-ALLYLTHIOPURINE
EINECS
CAS No. 5443-88-9
Article Data3
CAS DataBase
Density 1.36 g/cm³
Solubility
Melting Point 171-173 °C
Formula C₈H₈N₄S
Boiling Point 444.9 °C at 760 mmHg
Molecular Weight 192.244
Flash Point 222.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Purine,6-(2-propenylthio)- (9CI);Purine, 6-(allylthio)- (6CI,7CI,8CI);NSC 19862;6-(Prop-2-en-1-ylsulfanyl)-7H-purine;6-(Allylsulfanyl)-9H-purine;6-(Allylthio)purine;
PSA 79.76000
LogP 1.63100

9H-Purine,6-(2-propen-1-ylthio)- Specification

The 9H-Purine,6-(2-propen-1-ylthio)-, with the CAS registry number 5443-88-9, is also known as 6-(Allylsulfanyl)-9H-purine. This chemical's molecular formula is C₈H₈N₄S and molecular weight is 192.24. What's more, its systematic name is 6-(Prop-2-en-1-ylsulfanyl)-7H-purine.

Physical properties of 9H-Purine,6-(2-propen-1-ylthio)- are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.95; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 75.43; (8)ACD/KOC (pH 7.4): 67.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.9 Å²; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 53.3 cm³; (15)Molar Volume: 141 cm³; (16)Polarizability: 21.13×10^-24cm³; (17)Surface Tension: 77.3 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 67.57 kJ/mol; (21)Boiling Point: 444.9 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCSC1=NC=NC2=C1NC=N2
(2)InChI: InChI=1S/C8H8N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
(3)InChIKey: GXEFKTJFALYILZ-UHFFFAOYSA-N

Product Name

6-ALLYLTHIOPURINE

9H-Purine,6-(2-propen-1-ylthio)- Specification

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