6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid hydrochloride

• ChemBase ID: 44544
• Molecular Formular: C12H9ClN2O2S
• Molecular Mass: 280.73006
• Monoisotopic Mass: 280.00732622
• SMILES: c12n(cc(s2)C(=O)O)cc(n1)c1ccccc1.Cl
• Canonical SMILES: OC(=O)c1sc2n(c1)cc(n2)c1ccccc1.Cl
• InChI: InChI=1S/C12H8N2O2S.ClH/c15-11(16)10-7-14-6-9(13-12(14)17-10)8-4-2-1-3-5-8;/h1-7H,(H,15,16);1H
• InChIKey: AZQQXYLKEFPOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid hydrochloride
• Synonyms: 6-Phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11553074
• PubChem SID: 162049307
• PubChem CID: 45588404

CALCULATED PROPERTIES

• Acid pKa: 3.4187088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33087757
• LogD (pH = 7.4): -0.96456486
• Log P: 2.1169376
• Molar Refractivity: 75.3169 cm^3
• Polarizability: 25.27385 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%