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| Name |
S-Ethoxycarbonylthiamine hydro-chloride |
EINECS | N/A |
| CAS No. | 616-97-7 | Density | N/A |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C15H22N4O4S2•ClH | Boiling Point | 603.3°C at 760 mmHg |
| Molecular Weight | 422.99 | Flash Point | 318.7°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of HCl, SOx and NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
S-Ethoxycarbonylthiamine hydro-chloride Chemical Properties
IUPAC Name: Ethyl [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylformate hydrochloride
Synonyms of S-Ethoxycarbonylthiamine hydro-chloride (CAS NO.616-97-7): S-Aethoxy-carbonylthiamin hydrochlorid ; S-Carbethoxythiamine hydrochloride ; Carbonic acid, thio-, O-ethyl ester, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide, hydrochloride
InChI: InChI=1/C15H22N4O4S.ClH/c1-4-23-15(22)24-13(5-6-20)10(2)19(9-21)8-12-7-17-11(3)18-14(12)16;/h7,9,20H,4-6,8H2,1-3H3,(H2,16,17,18);1H/b13-10+;
CAS NO: 616-97-7
Molecular Formula: C15H23ClN4O4S
Molecular Weight : 390.8855
Molecular Structure: .png)
H bond acceptors: 8
H bond donors: 3
Freely Rotating Bonds: 10
Polar Surface Area: 110.16 Å2
Flash Point: 318.7 °C
Enthalpy of Vaporization: 94.37 kJ/mol
Boiling Point: 603.3 °C at 760 mmHg
Vapour Pressure: 2.08E-15 mmHg at 25°C
S-Ethoxycarbonylthiamine hydro-chloride Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 339mg/kg (339mg/kg) | Internationale Zeitschrift fuer Vitaminforschung. International Review of Vitamin Research. Vol. 37, Pg. 82, 1967. | |
| mouse | LD50 | oral | 4250mg/kg (4250mg/kg) | Internationale Zeitschrift fuer Vitaminforschung. International Review of Vitamin Research. Vol. 37, Pg. 82, 1967. |
S-Ethoxycarbonylthiamine hydro-chloride Safety Profile
Poison by intravenous route. Mildly toxic by ingestion. When S-Ethoxycarbonylthiamine hydro-chloride (CAS NO.616-97-7) is heated to decomposition ,it emits very toxic fumes of HCl, SOx and NOx.
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