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| CAS No.: | 50703-06-5 |
|---|---|
| Name: | METHYL THIAZOLIDINE-2-CARBOXYLATE HYDROCHLORIDE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C5H10ClNO2S |
| Molecular Weight: | 183.659 |
| Synonyms: | 4-Thiazolidinecarboxylicacid, methyl ester, hydrochloride (9CI);Methyl 4-thiazolidinecarboxylatehydrochloride;NSC 108733; |
| EINECS: | 256-726-5 |
| Melting Point: | 159-163 °C (dec.)(lit.) |
| Boiling Point: | 238.9 °C at 760 mmHg |
| Flash Point: | 98.3 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | R36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 63.63000 |
| LogP: | 0.95270 |
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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