methyl 1,3-thiazolidine-2-carboxylate hydrochloride

• ChemBase ID: 92371
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: S1CCNC1C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1NCCS1.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: methyl 1,3-thiazolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1,3-thiazolidine-2-carboxylate hydrochloride
• Synonyms: Thiazolidine-2-carboxylic acid methyl ester hydrochloride; Methyl thiazolidine-2-carboxylate hydrochloride; methyl 1,3-thiazolane-2-carboxylate hydrochloride; Methyl thiazolidine-2-carboxylate hydrochloride; 噻唑烷-2-羧酸甲酯 盐酸盐; 噻唑烷-2-甲酸甲酯 盐酸盐

Database IDs

• CAS Number: 33305-08-7; 50703-06-5
• EC Number: 256-726-5
• MDL Number: MFCD00068022
• PubChem SID: 24879056; 162079069
• PubChem CID: 2737506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0643986
• LogD (pH = 7.4): 0.14080498
• Log P: 0.14187151
• Molar Refractivity: 35.7577 cm^3
• Polarizability: 14.609369 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H10ClNO2S · HCl

DETAILS

Sigma Aldrich - 548758

Packaging
1, 5 g in glass bottle