2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 13973
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: C1(c2cc(c(cc2)O)OCC)NC(CS1)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1O)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-2-17-10-5-7(3-4-9(10)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)
• InChIKey: PRFUSBXPZKOGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(3-Ethoxy-4-hydroxy-phenyl)-thiazolidine-4-carboxylic acid; 2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01071041
• PubChem SID: 160977280
• PubChem CID: 2787980

CALCULATED PROPERTIES

• Acid pKa: 2.4194448
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.72861415
• LogD (pH = 7.4): -1.4311442
• Log P: -0.704498
• Molar Refractivity: 68.4641 cm^3
• Polarizability: 27.074905 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.674

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%