3-methyl-1,3-thiazolidine-4-carboxylic acid hydrochloride

• ChemBase ID: 55720
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: C1(N(CSC1)C)C(=O)O.Cl
• Canonical SMILES: CN1CSCC1C(=O)O.Cl
• InChI: InChI=1S/C5H9NO2S.ClH/c1-6-3-9-2-4(6)5(7)8;/h4H,2-3H2,1H3,(H,7,8);1H
• InChIKey: KRCOYPGXPMAKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-thiazolidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-methyl-1,3-thiazolidine-4-carboxylic acid hydrochloride
• Synonyms: 3-Methyl-1,3-thiazolidine-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 60129-40-0
• MDL Number: MFCD19103305
• PubChem SID: 162060483
• PubChem CID: 13572260

CALCULATED PROPERTIES

• Acid pKa: 2.7981203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7665187
• LogD (pH = 7.4): -2.8786116
• Log P: -1.6886784
• Molar Refractivity: 36.1188 cm^3
• Polarizability: 14.364186 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false