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

• ChemBase ID: 66410
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: s1c2n(cc1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C6H4N2O2S/c9-5(10)4-3-8-1-2-11-6(8)7-4/h1-3H,(H,9,10)
• InChIKey: BAKIBSRDBASFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53572-98-8
• MDL Number: MFCD03419463
• PubChem SID: 162032148
• PubChem CID: 2759354

CALCULATED PROPERTIES

• Molar Refractivity: 50.3966 cm^3
• Polarizability: 14.4718895 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.3797696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4761364
• LogD (pH = 7.4): -2.614983
• Log P: 0.46899617

PROPERTIES

Physical Property

• Melting Point: 223-224°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%