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

• ChemBase ID: 55463
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: c1csc2n1cc(n2)C(C(=O)O)CC.Cl
• Canonical SMILES: CCC(c1cn2c(n1)scc2)C(=O)O.Cl
• InChI: InChI=1S/C9H10N2O2S.ClH/c1-2-6(8(12)13)7-5-11-3-4-14-9(11)10-7;/h3-6H,2H2,1H3,(H,12,13);1H
• InChIKey: WWJFGKQZIPUGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}butanoic acid hydrochloride
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}butanoic acid hydrochloride
• Synonyms: 2-Imidazo[2,1-b][1,3]thiazol-6-ylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18071304
• PubChem SID: 162060226
• PubChem CID: 56773577

CALCULATED PROPERTIES

• Acid pKa: 3.427303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5256684
• LogD (pH = 7.4): -1.1969599
• Log P: 1.1949078
• Molar Refractivity: 63.6235 cm^3
• Polarizability: 19.931631 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false