2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid hydrochloride

• ChemBase ID: 250640
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: N1C(C(=O)O)CSC1(C)C.Cl
• Canonical SMILES: OC(=O)C1CSC(N1)(C)C.Cl
• InChI: InChI=1S/C6H11NO2S.ClH/c1-6(2)7-4(3-10-6)5(8)9;/h4,7H,3H2,1-2H3,(H,8,9);1H
• InChIKey: HQMDAVFIGRLKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid hydrochloride
• Synonyms: 2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD00462743
• PubChem SID: 164306550
• PubChem CID: 16263005

CALCULATED PROPERTIES

• Acid pKa: 2.9680617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.038572
• LogD (pH = 7.4): -2.1796122
• Log P: -2.0393703
• Molar Refractivity: 40.5014 cm^3
• Polarizability: 16.193888 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.468

Product Information

• Purity: 95%
• Salt Data: HCl