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Basic Information
CAS No.: 67293-75-8
Name: SODIUM HYDROGEN S-((N-CYCLOOCTYL-METHYLAMIDINO)METHYL) PHOSPHORO-THIOATE HYDRATE (4:4:5)
Molecular Structure:
Molecular Structure of 67293-75-8 (SODIUM HYDROGEN S-((N-CYCLOOCTYL-METHYLAMIDINO)METHYL) PHOSPHORO-THIOATE HYDRATE (4:4:5) )
Formula: C11H22N2O3PS•Na•5/4H2O
Molecular Weight: 338.89
Density: g/cm3
Boiling Point: 503.7°Cat760mmHg
Flash Point: 258.5°C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, POx, SOx, and Na2O.
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  • tetrasodium,[2-amino-2-(cyclooctylmethylimino)ethyl]sulfanyl-hydroxyphosphinate,pentahydrate

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    tetrasodium,[2-amino-2-(cyclooctylmethylimino)ethyl]sulfanyl-hydroxyphosphinate,pentahydrate

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Chemistry

Molecule structure of Sodium hydrogen S-((N-cyclooctylmethylamidino)methyl)phosphorothioate hydrate (4:4:5) (CAS NO.67293-75-8) :

IUPAC Name: tetrasodium[2-amino-2-(cyclooctylmethylimino)ethyl]sulfanyl-hydroxyphosphinate pentahydrate 
Molecular Weight: 1355.406444 g/mol
Molecular Formula: C44H98N8Na4O17P4S4 
Boiling Point: 503.7 °C at 760 mmHg
Flash Point: 258.5 °C
Enthalpy of Vaporization: 84.62 kJ/mol
Vapour Pressure: 1.63E-11 mmHg at 25 °C
H-Bond Donor: 13
H-Bond Acceptor: 25
Rotatable Bond Count: 20
Tautomer Count: 5
Exact Mass: 1354.447401
MonoIsotopic Mass: 1354.447401
Topological Polar Surface Area: 400
Heavy Atom Count: 81
Complexity: 309
Canonical SMILES: C1CCCC(CCC1)CN=C(CSP(=O)(O)[O-])N.C1CCCC(CCC1)CN=C(CSP(=O)(O)[O-])N.
C1CCCC(CCC1)CN=C(CSP(=O)(O)[O-])N.C1CCCC(CCC1)CN=C(CSP(=O)(O)[O-])N.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/4C11H23N2O3PS.4Na.5H2O/c4*12-11(9-18-17(14,15)16)13-8-10-6-4-2-1-3-5-7-10;;;;;;;;;/h4*10H,1-9H2,(H2,12,13)(H2,14,15,16);;;;;5*1H2/q;;;;4*+1;;;;;/p-4
InChIKey of Sodium hydrogen S-((N-cyclooctylmethylamidino)methyl)phosphorothioate hydrate (4:4:5) (CAS NO.67293-75-8) : YEAGUHBDKVFBDK-UHFFFAOYSA-J

Toxicity Data With Reference

1.    

orl-mus LD50:80 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 15 (1972),1313.
2.    

ipr-mus LD50:38 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 15 (1972),1313.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, POx, SOx, and Na2O.

Specification

  Sodium hydrogen S-((N-cyclooctylmethylamidino)methyl)phosphorothioate hydrate (4:4:5) (CAS NO.67293-75-8) is also called Methanethiol, N-(cyclooctylmethyl)amidino-, hydrogen phosphorothioate, sodium salt, hydrate (4:4:5) .