Guaisteine supplier | CasNO.103181-72-2

Name
Guaisteine
EINECS
CAS No. 103181-72-2
Density 1.273 g/cm³
Solubility
Melting Point 72-76 °C
Formula C₁₅H₁₉NO₄S₂
Boiling Point 510.5 °C at 760 mmHg
Molecular Weight 341.452
Flash Point 262.5 °C
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Hazard Symbols
Synonyms Guaisteine;S-(2-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-2-oxoethyl) ethanethioate;(±)-2-((2-Methoxyphenoxy)methyl)-3-(2-(acetylthio)acetyl)-1,3-thiazolidine;Ethanethioic Acid S-(±)-(2-(2-((2-Methoxyphenoxy)methyl)-3-thiazolidinyl)-2-oxoethyl) Ester;ethanethioic acid, S-[2-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-2-oxoethyl] ester;Thioacetic Acid S-Ester with (±)-3-(Mercaptoacetyl)-2-((o-methoxyphenoxy)methyl)thiazolidine;
PSA 106.44000
LogP 2.19310

Guaisteine Specification

The Guaisteine, with the CAS registry number 103181-72-2, has the systematic name of S-(2-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-2-oxoethyl) ethanethioate. And the molecular formula of the chemical is C₁₅H₁₉NO₄S₂.

The characteristics of Guaisteine are as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.37; (6)ACD/BCF (pH 7.4): 27.37; (7)ACD/KOC (pH 5.5): 371.91; (8)ACD/KOC (pH 7.4): 371.91; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 106.44 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 89.68 cm³; (15)Molar Volume: 268 cm³; (16)Polarizability: 35.55×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 262.5 °C; (20)Enthalpy of Vaporization: 78.13 kJ/mol; (21)Boiling Point: 510.5 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N1C(SCC1)COc2ccccc2OC)CSC(=O)C
(2)InChI: InChI=1/C15H19NO4S2/c1-11(17)22-10-14(18)16-7-8-21-15(16)9-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3
(3)InChIKey: DUTQZUMFFDWHBC-UHFFFAOYAV

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 1gm/kg (1000mg/kg)		Journal of Medicinal Chemistry. Vol. 38, Pg. 508, 1995.

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Guaisteine

Guaisteine Specification

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