3-butanoyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269000
• Molecular Formular: C8H13NO3S
• Molecular Mass: 203.25872
• Monoisotopic Mass: 203.06161428
• SMILES: N1(C(C(=O)O)CSC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C8H13NO3S/c1-2-3-7(10)9-5-13-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: MFGCZLZGUBTUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanoyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-butanoyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-butanoyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09936647
• PubChem SID: 164324910
• PubChem CID: 17978710

CALCULATED PROPERTIES

• Acid pKa: 3.8872244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0997045
• LogD (pH = 7.4): -2.7018366
• Log P: 0.51830924
• Molar Refractivity: 49.6179 cm^3
• Polarizability: 19.608482 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%