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| CAS No.: | 123061-49-4 |
|---|---|
| Name: | 2-(METHYLTHIO)-4-(TRIBUTYLSTANNYL)PYRIMIDINE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H32N2SSn |
| Molecular Weight: | 415.23 |
| Synonyms: | 2-Methylsulfanyl-4-(tributylstannanyl)pyrimidine;2-Methylthio-4-(tributylstannyl)pyrimidine;4-Tributylstannyl-2-methylthiopyrimidine;2-(Methylsulfanyl)-4-(tributylstannyl)pyrimidine; |
| Boiling Point: | 434.4 °C at 760 mmHg |
| Flash Point: | 216.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 51.08000 |
| LogP: | 5.25460 |
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- Total:24 Page 1 of 1 1
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Specification
The Pyrimidine, 2-(methylthio)-4-(tributylstannyl)-, with the CAS registry number 123061-49-4, is also known as 2-(methylsulfanyl)-4-(tributylstannanyl)pyrimidine. It belongs to the product categories of Organostannes; Pyrimidine; Stannanes. This chemical's molecular formula is C17H32N2SSn and molecular weight is 415.22. What's more, its IUPAC name is Tributyl-(2-methylsulfanylpyrimidin-4-yl)stannane. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Pyrimidine, 2-(methylthio)-4-(tributylstannyl)- are: (1)ACD/LogP: 8.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.81; (4)ACD/LogD (pH 7.4): 8.81; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1482407.38; (8)ACD/KOC (pH 7.4): 1482441.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 51.08 Å2; (13)Flash Point: 216.5 °C; (14)Enthalpy of Vaporization: 66.39 kJ/mol; (15)Boiling Point: 434.4 °C at 760 mmHg; (16)Vapour Pressure: 2.41E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S(c1nc(ccn1)[Sn](CCCC)(CCCC)CCCC)C
(2) InChI: InChI=1/C5H5N2S.3C4H9.Sn/c1-8-5-6-3-2-4-7-5;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3;/rC17H32N2SSn/c1-5-8-13-21(14-9-6-2,15-10-7-3)16-11-12-18-17(19-16)20-4/h11-12H,5-10,13-15H2,1-4H3
(3) InChIKey: PTONZGYJJBJAGZ-QSFZFHGDAJ