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| CAS No.: | 57564-94-0 |
|---|---|
| Name: | 5-chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H6ClN3S |
| Molecular Weight: | 199.664 |
| Synonyms: | 5-Chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene;4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-5-amine; |
| Density: | 1.52 g/cm3 |
| Boiling Point: | 433.4 °C at 760 mmHg |
| Flash Point: | 215.9 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 66.87000 |
| LogP: | 2.33320 |
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- Total:38 Page 1 of 1 1
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Specification
The 7H-Pyrrolo[2,3-d]pyrimidine,4-chloro-2-(methylthio)-, with the CAS registry number 57564-94-0, is also known as 5-Chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene. It belongs to the product category of Chiral chemicals. This chemical's molecular formula is C7H6ClN3S and molecular weight is 199.66. What's more, its IUPAC name is 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
Physical properties of 7H-Pyrrolo[2,3-d]pyrimidine,4-chloro-2-(methylthio)- are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 7.68; (6)ACD/BCF (pH 7.4): 7.68; (7)ACD/KOC (pH 5.5): 149.72; (8)ACD/KOC (pH 7.4): 149.69; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.01 Å2; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 51.29 cm3; (15)Molar Volume: 131.1 cm3; (16)Polarizability: 20.33×10-24cm3; (17)Surface Tension: 78.7 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 215.9 °C; (20)Enthalpy of Vaporization: 66.28 kJ/mol; (21)Boiling Point: 433.4 °C at 760 mmHg; (22)Vapour Pressure: 2.6E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(nc2c1ccn2)SC
(2)Std. InChI: InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
(3)Std. InChIKey: WEGGBXZHIWVHOI-UHFFFAOYSA-N