Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrochloride supplier

Name
Amifostine Thiol Dihydrochloride
EINECS
CAS No. 14653-77-1
Density 0.975 g/cm³
Solubility
Melting Point 184-186°C
Formula C₅H₁₄N₂S.2ClH
Boiling Point 218.6 °C at 760 mmHg
Molecular Weight 207.167
Flash Point 86 °C
Transport Information
Appearance
Safety 26-39-41
Risk Codes 22-41
Molecular Structure
Hazard Symbols Xn
Synonyms Ethanethiol,2-[(3-aminopropyl)amino]-, dihydrochloride (7CI,8CI,9CI);2-((3-Aminopropyl)amino)ethanethiol dihydrochloride;WR 1065 hydrochloride;NSC 345308;Ethanethiol, 2-[(3-aminopropyl)amino]-, hydrochloride (1:2);NSC 345308;AC1L3SOE;
PSA 76.85000
LogP 1.74780

Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrochloride Specification

The Ethanethiol,2-[(3-aminopropyl)amino]-, hydrochloride (1:2) with CAS registry number of 14653-77-1 is also known as WR 1065 hydrochloride. The IUPAC name is 2-((3-Aminopropyl)amino)ethanethiol dihydrochloride. In addition, the formula is C₅H₁₄N₂S.2ClH and the molecular weight is 207.16. What's more, it is used as a metabolite of amifostine.

Physical properties about Ethanethiol,2-[(3-aminopropyl)amino]-, hydrochloride (1:2) are: (1)ACD/LogP: -0.09; (2)ACD/LogD (pH 5.5): -4.17; (3)ACD/LogD (pH 7.4): -3.21; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Flash Point: 86 °C; (12)Enthalpy of Vaporization: 45.5 kJ/mol; (13)Boiling Point: 218.6 °C at 760 mmHg; (14)Vapour Pressure: 0.124 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Cl.Cl.SCCNCCCN
2. InChI: InChI=1/C5H14N2S.2ClH/c6-2-1-3-7-4-5-8;;/h7-8H,1-6H2;2*1H
3. InChIKey: XDRLRDHLCIFZIW-UHFFFAOYAR
4. Std. InChI: InChI=1S/C5H14N2S.2ClH/c6-2-1-3-7-4-5-8;;/h7-8H,1-6H2;2*1H
5. Std. InChIKey: XDRLRDHLCIFZIW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 24, Pg. 48, 1989.

Product Name

Amifostine Thiol Dihydrochloride

Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrochloride Specification

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