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

• ChemBase ID: 54077
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: [C@@H]1(C(=O)O)CSC(c2c(ccc(c2)OC)OC)N1
• Canonical SMILES: COc1ccc(cc1C1N[C@@H](CS1)C(=O)O)OC
• InChI: InChI=1S/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11?/m0/s1
• InChIKey: GKKMNMNGFBXVQW-FTNKSUMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (R)-2-(2,5-Dimethoxyphenyl)thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10568299
• PubChem SID: 162058840
• PubChem CID: 50998862

CALCULATED PROPERTIES

• Acid pKa: 2.5761144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77233326
• LogD (pH = 7.4): -1.7538888
• Log P: -0.69018
• Molar Refractivity: 68.1978 cm^3
• Polarizability: 27.142126 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%