2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 12449
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1cc(oc1)C1SCC(N1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccco1
• InChI: InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
• InChIKey: VYGBVPOHBURDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Furan-2-yl-thiazolidine-4-carboxylic acid; 2-(2-furyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00170602
• PubChem SID: 160975756
• PubChem CID: 2827740

CALCULATED PROPERTIES

• Acid pKa: 2.6899345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0892586
• LogD (pH = 7.4): -2.3466933
• Log P: -0.9000982
• Molar Refractivity: 47.6623 cm^3
• Polarizability: 19.00626 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%