3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 81921
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: N1(C(C(SC1(C)C)(C)C)C(=O)O)C=O
• Canonical SMILES: O=CN1C(C(=O)O)C(SC1(C)C)(C)C
• InChI: InChI=1S/C9H15NO3S/c1-8(2)6(7(12)13)10(5-11)9(3,4)14-8/h5-6H,1-4H3,(H,12,13)
• InChIKey: QEIKJZZSMZXSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-Formyl-2,2,5,5-tetramethyl-1,3-thiazolane-4-carboxylic acid

Database IDs

• MDL Number: MFCD03939696
• PubChem SID: 162069040
• PubChem CID: 96612

CALCULATED PROPERTIES

• Acid pKa: 3.9512813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9553069
• LogD (pH = 7.4): -2.5853362
• Log P: 0.6010148
• Molar Refractivity: 54.5782 cm^3
• Polarizability: 21.437212 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• Storage Warning: Harmful

DETAILS

Apollo Scientific Ltd - OR24610

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