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4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (1:1)

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Name

4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (1:1)

EINECS 256-726-5
CAS No. 50703-06-5 Density N/A
PSA 63.63000 LogP 0.95270
Solubility N/A Melting Point 159-163 °C (dec.)(lit.)
Formula C5H10ClNO2S Boiling Point 238.9 °C at 760 mmHg
Molecular Weight 183.659 Flash Point 98.3 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes R36/37/38
Molecular Structure Molecular Structure of 50703-06-5 (METHYL THIAZOLIDINE-2-CARBOXYLATE HYDROCHLORIDE) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (9CI);Methyl 4-thiazolidinecarboxylatehydrochloride;NSC 108733;

Article Data 3

4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (1:1) Specification

The 4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (1:1), with the CAS registry number 50703-06-5 and EINECS registry number 256-726-5, has the systematic name of methyl 1,3-thiazolidine-2-carboxylate hydrochloride. It belongs to the following product categories: Heterocyclic Compounds. And the molecular formula of the chemical is C5H10ClNO2S. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (1:1) are as followings: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 19.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.84 Å2; (13)Flash Point: 98.3 °C; (14)Enthalpy of Vaporization: 47.58 kJ/mol; (15)Boiling Point: 238.9 °C at 760 mmHg; (16)Vapour Pressure: 0.0413 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C1SCCN1.Cl
(2)InChI: InChI=1/C5H9NO2S.ClH/c1-8-5(7)4-6-2-3-9-4;/h4,6H,2-3H2,1H3;1H
(3)InChIKey: YGTQIXUXZVNVKG-UHFFFAOYAG

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