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| CAS No.: | 49647-58-7 |
|---|---|
| Name: | 2,4,5,6-Tetraaminopyrimidine sulfate |
| Molecular Structure: | |
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| Formula: | C4H8N6.H2SO4 |
| Molecular Weight: | 238.227 |
| Synonyms: | Pyrimidinetetramine sulphate;Pyrimidinetetramine, sulfate;pyrimidine-2,4,5,6-tetramine; sulfuric acid;2,4,5,6-Tetraaminopyrimidine sulfate;2,4,5,6-TETRAAMINO PYRIMIDINE SULFATE;pyrimidinetetramine sulfate;2,4,5,6-tetraaminopyrimidine sulfate; |
| EINECS: | 256-407-0 |
| Melting Point: | >300oC(lit.) |
| Boiling Point: | 563.9 °C at 760 mmHg |
| Flash Point: | 329.4 °C |
| Solubility: | slightly soluble |
| Appearance: | Light yellow crystal powder |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 212.84000 |
| LogP: | 1.55820 |
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Specification
The Pyrimidinetetramine sulfate with the cas number 49647-58-7 is also called 2,4,5,6-Tetraaminopyrimidine sulfate. The IUPAC name is pyrimidine-2,4,5,6-tetramine; sulfuric acid. Its EINECS registry number is 256-407-0. The molecular formula is C4H8N6.H2SO4.
The properties of the chemical are: (1)ACD/LogP: -1.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.97; (9)#H bond acceptors: 6; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.74 Å2; (13)Enthalpy of Vaporization: 84.74 kJ/mol; (14)Vapour Pressure: 9.68×10-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.n1c(N)c(N)c(nc1N)N
(2)InChI: InChI=1/C4H8N6.H2O4S/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4/h5H2,(H6,6,7,8,9,10);(H2,1,2,3,4)
(3)InChIKey: MQEFDQWUCTUJCP-UHFFFAOYAO