2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 78246
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: S1C(c2ccc3c(c2)OCO3)NC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)
• InChIKey: XFGXAJCIOOXIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Benzo[d]1,3-dioxolen-5-yl-1,3-thiazolidine-4-carboxylic acid; 2-(1,3-Benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104414
• PubChem CID: 2756583

CALCULATED PROPERTIES

• Acid pKa: 2.326096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0136096
• LogD (pH = 7.4): -1.7195551
• Log P: -0.9863767
• Molar Refractivity: 61.0383 cm^3
• Polarizability: 24.597122 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant