2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetic acid

• ChemBase ID: 114862
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c12nc(cn1ccs2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C7H6N2O2S/c10-6(11)3-5-4-9-1-2-12-7(9)8-5/h1-2,4H,3H2,(H,10,11)
• InChIKey: FQIBVYSYFWBQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetic acid
• IUPAC Traditional name: imidazo[2,1-b][1,3]thiazol-6-ylacetic acid
• Synonyms: Imidazo[2,1-b]thiazol-6-yl-acetic acid; imidazo[2,1-b][1,3]thiazol-6-ylacetic acid

Database IDs

• CAS Number: 57332-75-9
• MDL Number: MFCD02708569
• PubChem SID: 162099779
• PubChem CID: 3157493

CALCULATED PROPERTIES

• Acid pKa: 3.2133498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71751606
• LogD (pH = 7.4): -2.319214
• Log P: -0.056251235
• Molar Refractivity: 54.448 cm^3
• Polarizability: 16.294106 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: -0.051
• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%; 95+%