methyl 5,5-dimethyl-1,3-thiazolidine-4-carboxylate hydrochloride

• ChemBase ID: 55675
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: C1(C(=O)OC)C(SCN1)(C)C.Cl
• Canonical SMILES: COC(=O)C1NCSC1(C)C.Cl
• InChI: InChI=1S/C7H13NO2S.ClH/c1-7(2)5(6(9)10-3)8-4-11-7;/h5,8H,4H2,1-3H3;1H
• InChIKey: QECZGSADOSWQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,5-dimethyl-1,3-thiazolidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5,5-dimethyl-1,3-thiazolidine-4-carboxylate hydrochloride
• Synonyms: Methyl 5,5-dimethyl-1,3-thiazolidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD10007530
• PubChem SID: 162060438
• PubChem CID: 24278911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40626353
• LogD (pH = 7.4): 0.55243784
• Log P: 0.5546597
• Molar Refractivity: 44.5946 cm^3
• Polarizability: 18.271143 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false