2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 12882
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: C1(NC(SC1)c1c(ccc(c1)Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C1NC(CS1)C(=O)O)Cl
• InChI: InChI=1S/C12H14ClNO3S/c1-2-17-10-4-3-7(13)5-8(10)11-14-9(6-18-11)12(15)16/h3-5,9,11,14H,2,6H2,1H3,(H,15,16)
• InChIKey: YWMMKHGAXRSDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(5-Chloro-2-ethoxy-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02577399
• PubChem SID: 160976189
• PubChem CID: 3142422

CALCULATED PROPERTIES

• Acid pKa: 2.6616013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3940456
• LogD (pH = 7.4): -0.62688553
• Log P: 0.48301587
• Molar Refractivity: 71.288 cm^3
• Polarizability: 28.340002 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false