2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride

• ChemBase ID: 137408
• Molecular Formular: C8H18ClNO3S
• Molecular Mass: 243.75142
• Monoisotopic Mass: 243.06959212
• SMILES: CC1(C(NC(S1)(C)C)C(=O)O)C.O.Cl
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)(C)C.O.Cl
• InChI: InChI=1S/C8H15NO2S.ClH.H2O/c1-7(2)5(6(10)11)9-8(3,4)12-7;;/h5,9H,1-4H3,(H,10,11);1H;1H2
• InChIKey: OLXKFNGRVOPQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: 2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride
• Synonyms: 2,2,5,5-Tetramethyl-4-thiazolidinecarboxylic acid hydrochloride; N,S-Isopropylidene-DL-penicillamine 2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid; DL-Penicillamine acetone adduct hydrochloride monohydrate

Database IDs

• CAS Number: 33078-43-2
• EC Number: 251-369-1
• MDL Number: MFCD00150082
• PubChem SID: 162231671
• PubChem CID: 2817818

CALCULATED PROPERTIES

• Acid pKa: 3.21521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3966563
• LogD (pH = 7.4): -1.492599
• Log P: -1.3984392
• Molar Refractivity: 49.5028 cm^3
• Polarizability: 19.860653 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40-42/43
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H334-H351
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H15NO2S · HCl · H2O