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

• ChemBase ID: 55455
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: c1sc2n(c1)cc(n2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1cn2c(n1)scc2.Cl
• InChI: InChI=1S/C8H8N2O2S.ClH/c11-7(12)2-1-6-5-10-3-4-13-8(10)9-6;/h3-5H,1-2H2,(H,11,12);1H
• InChIKey: UJNDEVZWVCCWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
• Synonyms: 3-Imidazo[2,1-b][1,3]thiazol-6-ylpropanoic acid hydrochloride; 3-(Imidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 1187830-53-0
• MDL Number: MFCD11109474
• PubChem SID: 162060218
• PubChem CID: 50990940

CALCULATED PROPERTIES

• Acid pKa: 3.526161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5120047
• LogD (pH = 7.4): -2.2062628
• Log P: 0.006484991
• Molar Refractivity: 58.9972 cm^3
• Polarizability: 18.111603 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

Product Information

• Purity: 95+%