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

• ChemBase ID: 28195
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: c1(C2NC(C(=O)O)CS2)c(cc(c(c1)OC)OC)Br
• Canonical SMILES: COc1cc(C2NC(CS2)C(=O)O)c(cc1OC)Br
• InChI: InChI=1S/C12H14BrNO4S/c1-17-9-3-6(7(13)4-10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)
• InChIKey: YOSZSKVNPCYDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971996
• PubChem SID: 160991502
• PubChem CID: 46736085

CALCULATED PROPERTIES

• Acid pKa: 1.8044202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30084687
• LogD (pH = 7.4): -1.1964769
• Log P: -0.089356676
• Molar Refractivity: 75.8206 cm^3
• Polarizability: 30.04939 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