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

• ChemBase ID: 113408
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: N1C(C(=O)O)CSC1c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)
• InChIKey: LZYQCYSHBONTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (R)-2-(3,4,5-Trimethoxy-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 72678-94-5
• MDL Number: MFCD00170658
• PubChem SID: 162097850
• PubChem CID: 327600

CALCULATED PROPERTIES

• Acid pKa: 2.3431473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1009241
• LogD (pH = 7.4): -1.8857421
• Log P: -1.0588458
• Molar Refractivity: 74.661 cm^3
• Polarizability: 29.691084 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.15448

Product Information

• Purity: 95+%