2-(methoxycarbonyl)-1,3-thiazolidin-3-ium chloride

• ChemBase ID: 302204
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: COC(=O)C1[NH2+]CCS1.[Cl-]
• Canonical SMILES: COC(=O)C1SCC[NH2+]1.[Cl-]
• InChI: InChI=1S/C5H9NO2S.ClH/c1-8-5(7)4-6-2-3-9-4;/h4,6H,2-3H2,1H3;1H
• InChIKey: YGTQIXUXZVNVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)-1,3-thiazolidin-3-ium chloride
• IUPAC Traditional name: 2-(methoxycarbonyl)-1,3-thiazolidin-3-ium chloride
• Synonyms: Thiazolidine-2-carboxylic acid methyl ester hydrochloride; Methyl thiazolidine-2-carboxylate hydrochloride; 噻唑烷-2-甲酸甲酯盐酸盐

Database IDs

• CAS Number: 50703-06-5
• EC Number: 256-726-5
• MDL Number: MFCD00068022
• Beilstein Number: 3628640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0643986
• LogD (pH = 7.4): 0.14080498
• Log P: 0.14187151
• Molar Refractivity: 47.1726 cm^3
• Polarizability: 14.57475 Å^3
• Polar Surface Area: 42.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 158°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%