Basic information
- Name:
cis-PROTHIADENE-S-OXIDE HYDROGEN MALEATE
- CAS No.:
25627-41-2
- Molecular Structure:
- Formula:
- C19H21NOS•C4H4O4
- Molecular Weight:
- 427.55
- Density:
- g/cm3
- Boiling Point:
- 496.9°Cat760mmHg
- Flash Point:
- 254.3°C
- Safety Description:
- Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx. Details
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Chemistry
Molecule structure of cis-Prothiadene-S-oxide hydrogen maleate (CAS NO.25627-41-2):
Molecular Weight: 427.5133 g/mol
Molecular Formula: C23H25NO5S
Boiling Point: 496.9 °C at 760 mmHg
Flash Point: 254.3 °C
Enthalpy of Vaporization: 76.48 kJ/mol
Vapour Pressure: 5.18E-10 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Exact Mass: 427.145344
MonoIsotopic Mass: 427.145344
Topological Polar Surface Area: 98.9
Heavy Atom Count: 30
Complexity: 561
Canonical SMILES: C[NH+](C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31.C(=CC(=O)[O-])C(=O)O
Isomeric SMILES: C[NH+](C)CC/C=C\1/C2=CC=CC=C2CS(=O)C3=CC=CC=C31.C(=C\C(=O)[O-])\C(=O)O
InChI: InChI=1S/C19H21NOS.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-11-;2-1-
InChIKey: VZHNCPQXHYFRNO-QXGSISKLSA-N
Classification Code of cis-Prothiadene-S-oxide hydrogen maleate (CAS NO.25627-41-2): Drug / Therapeutic Agent;
Reproductive Effect
Toxicity Data With Reference
| 1. | ivn-mus LD50:50 mg/kg | CCCCAK Collection of Czechoslovak Chemical Communications. 34 (1969),1963. |
Safety Profile
Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
Specification
cis-Prothiadene-S-oxide hydrogen maleate (CAS NO.25627-41-2) is also named as cis-11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin 5-oxide hydrogen maleate ; Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine,
N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)- .