3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269756
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: N1(C(C(=O)O)CSC1)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CSCC1C(=O)O
• InChI: InChI=1S/C15H19NO3S/c1-15(2,3)11-6-4-10(5-7-11)13(17)16-9-20-8-12(16)14(18)19/h4-7,12H,8-9H2,1-3H3,(H,18,19)
• InChIKey: DWQBUXLRDLZXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[(4-tert-butylphenyl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09931095
• PubChem SID: 164325666
• PubChem CID: 3532210

CALCULATED PROPERTIES

• Acid pKa: 3.3285816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61672854
• LogD (pH = 7.4): -0.6474553
• Log P: 2.7724354
• Molar Refractivity: 79.7264 cm^3
• Polarizability: 30.67854 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%