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70561-82-9

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Basic Information
CAS No.: 70561-82-9
Name: S-(2,6-diaminohexyl) dihydrogen phosphorothioate
Molecular Structure:
Molecular Structure of 70561-82-9 (S-(2,6-diaminohexyl) dihydrogen phosphorothioate)
Formula: C6H17 N2 O3 P S
Molecular Weight: 228.252
Synonyms: 1-Hexanethiol,2,6-diamino-, dihydrogen phosphate (ester), (?à)-; NSC 335660; WR 176542
Density: 1.355g/cm3
Boiling Point: 456.5°C at 760 mmHg
Flash Point: 229.9°C
Safety: Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx. See also ESTERS.
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Chemistry

IUPAC Name: 2,6-diaminohexylsulfanylphosphonic acid
Synonyms of S-2,6-Diaminohexyl dihydrogen phosphorothioate dihydrate (CAS NO.70561-82-9): Phosphorothioic acid, S-2,6-diaminohexyl ester, dihydrate
InChI: InChI=1/C6H17N2O3PS/c7-4-2-1-3-6(8)5-13-12(9,10)11/h6H,1-5,7-8H2,(H2,9,10,11)
CAS NO: 70561-82-9
Molecular Formula: C6H17N2O3PS
Molecular Weight : 228.249541 g/mol
Molecular Structure:
H bond acceptors: 5
H bond donors: 6
Freely Rotating Bonds: 9
Polar Surface Area: 77.12 Å2
Index of Refraction: 1.564
Molar Refractivity: 54.81 cm3
Molar Volume: 168.4 cm3
Surface Tension: 67.3 dyne/cm
Density: 1.355 g/cm3
Flash Point: 229.9 °C
Enthalpy of Vaporization: 78.52 kJ/mol
Boiling Point: 456.5 °C at 760 mmHg
Vapour Pressure: 1.33E-09 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 450mg/kg (450mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 631, 1979.
mouse LD50 oral 900mg/kg (900mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 631, 1979.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. When S-2,6-Diaminohexyl dihydrogen phosphorothioate dihydrate (CAS NO.70561-82-9) is heated to decomposition, it emits very toxic fumes of NOx, POx, and SOx. See also ESTERS.