6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

• ChemBase ID: 114860
• Molecular Formular: C6H3ClN2O2S
• Molecular Mass: 202.61822
• Monoisotopic Mass: 201.96037603
• SMILES: n1c(c(n2c1scc2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C6H3ClN2O2S/c7-4-3(5(10)11)9-1-2-12-6(9)8-4/h1-2H,(H,10,11)
• InChIKey: ORWPTZPSXDLGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• IUPAC Traditional name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• Synonyms: 6-Chloro-imidazo[2,1-b]thiazole-5-carboxylic acid; 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

Database IDs

• CAS Number: 24918-20-5
• MDL Number: MFCD02253180
• PubChem SID: 162099838
• PubChem CID: 329977

CALCULATED PROPERTIES

• Acid pKa: 3.320371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.969815
• LogD (pH = 7.4): -2.2269626
• Log P: 1.1950567
• Molar Refractivity: 56.5122 cm^3
• Polarizability: 16.540796 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: 0.857
• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%; 95+%