2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 277460
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(nc(CC(=O)O)cs1)c1cocc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cocc1
• InChI: InChI=1S/C9H7NO3S/c11-8(12)3-7-5-14-9(10-7)6-1-2-13-4-6/h1-2,4-5H,3H2,(H,11,12)
• InChIKey: AZKWQASCXRSDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(furan-3-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD18292160
• PubChem SID: 164333370
• PubChem CID: 53621253

CALCULATED PROPERTIES

• Acid pKa: 3.8978977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20062368
• LogD (pH = 7.4): -1.4004024
• Log P: 1.820653
• Molar Refractivity: 59.817 cm^3
• Polarizability: 19.534937 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%