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

• ChemBase ID: 83120
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: n12c(nc(c1C(=O)O)C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)O)ccs2
• InChI: InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)9-2-3-12-7(9)8-4/h2-3H,1H3,(H,10,11)
• InChIKey: VSQMBZXCDDTZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77628-51-4
• MDL Number: MFCD02083132
• PubChem SID: 162070239
• PubChem CID: 329979

CALCULATED PROPERTIES

• Acid pKa: 3.4940298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7087196
• LogD (pH = 7.4): -2.929663
• Log P: 0.12140607
• Molar Refractivity: 55.2376 cm^3
• Polarizability: 16.212942 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.119

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H6N2O2S

DETAILS

Sigma Aldrich - CBR00205

Other Notes
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