2-(3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 11451
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1C(C(=O)O)CSC1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
• InChIKey: TVACMXQCMBZPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(3-Methoxy-phenyl)-thiazolidine-4-carboxylic acid; (R)-2-(3-Methoxy-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02112793
• PubChem SID: 160974758
• PubChem CID: 3146780

CALCULATED PROPERTIES

• Acid pKa: 2.7151997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71418595
• LogD (pH = 7.4): -1.3640287
• Log P: -0.69790024
• Molar Refractivity: 61.7346 cm^3
• Polarizability: 24.602587 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%