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| CAS No.: | 49575-13-5 |
|---|---|
| Name: | METHYLSULFINYL ETHYLTHIAMINE DISULFIDE |
| Molecular Structure: | |
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| Formula: | C26H38N8O4S4 |
| Molecular Weight: | 654.96 |
| Synonyms: | Methylsulfinylethylthiamine-disulfide; |
| Density: | 1.2037 (rough estimate) |
| Boiling Point: | 992.5oC at 760 mmHg |
| Flash Point: | 554oC |
| Safety: | Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of SOx and NOx. See also SULFIDES. |
| PSA: | 268.84000 |
| LogP: | 5.90980 |
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Chemistry
Molecule structure of Methylsulfinylethylthiamine-disulfide (CAS NO.49575-13-5):
IUPAC Name: N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-methylsulfinylpent-2-en-3-yl]disulfanyl-5-methylsulfinylpent-2-en-2-yl]formamide
Molecular Weight: 654.89112 g/mol
Molecular Formula: C26H38N8O4S4
Density: 1.403 g/cm3
Boiling Point: 992.5 °C at 760 mmHg
Flash Point: 554 °C
Index of Refraction: 1.681
Molar Refractivity: 176.65 cm3
Molar Volume: 466.5 cm3
Polarizability: 70.03×10-24 cm3
Surface Tension: 78.3 dyne/cm
Enthalpy of Vaporization: 144.94 kJ/mol
XLogP3-AA: -0.9
H-Bond Donor: 2
H-Bond Acceptor: 10
Rotatable Bond Count: 15
Tautomer Count: 6
Exact Mass: 654.189885
MonoIsotopic Mass: 654.189885
Topological Polar Surface Area: 178
Heavy Atom Count: 42
Complexity: 939
Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCS(=O)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCS(=O)C)C
Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCS(=O)C)/CCS(=O)C)/C)C=O
InChI: InChI=1S/C26H38N8O4S4/c1-17(33(15-35)13-21-11-29-19(3)31-25(21)27)23(7-9-41(5)37)39-40-24(8-10-42(6)38)18(2)34(16-36)14-22-12-30-20(4)32-26(22)28/h11-12,15-16H,7-10,13-14H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/b23-17-,24-18-
InChIKey of Methylsulfinylethylthiamine-disulfide (CAS NO.49575-13-5): JKHIQYSPUGLNPH-BOYKQRMESA-N
Toxicity Data With Reference
| 1. | scu-rat LD50:690 mg/kg | SKNEA7 Shionogi Kenkyusho Nempo. Annual Report of Shionogi Research Laboratory.(24)(1974),13. | ||
| 2. | ivn-rat LD50:330 mg/kg | SKNEA7 Shionogi Kenkyusho Nempo. Annual Report of Shionogi Research Laboratory.(24)(1974),13. | ||
| 3. | scu-mus LD50:430 mg/kg | SKNEA7 Shionogi Kenkyusho Nempo. Annual Report of Shionogi Research Laboratory.(24)(1974),13. | ||
| 4. | ivn-mus LD50:310 mg/kg | SKNEA7 Shionogi Kenkyusho Nempo. Annual Report of Shionogi Research Laboratory.(24)(1974),13. |
Safety Profile
Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of SOx and NOx. See also SULFIDES.
Specification
Methylsulfinylethylthiamine-disulfide (CAS NO.49575-13-5) is also named as 5-25-12-00180 (Beilstein Handbook Reference) ; BRN 0741220 ; Formamide, N,N'-(dithiobis(1-methyl-2-(2-(methylsulfinyl)ethyl)-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)- .