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

• ChemBase ID: 113946
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c1(nc2n(c1C)ccs2)C(=O)O
• Canonical SMILES: Cc1c(nc2n1ccs2)C(=O)O
• InChI: InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)8-7-9(4)2-3-12-7/h2-3H,1H3,(H,10,11)
• InChIKey: JRMXUMHKCZQHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1007874-71-6
• MDL Number: MFCD12197029
• PubChem SID: 162100561
• PubChem CID: 45791447

CALCULATED PROPERTIES

• Acid pKa: 1.7368186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7083477
• LogD (pH = 7.4): -2.8320038
• Log P: -0.046851754
• Molar Refractivity: 55.5463 cm^3
• Polarizability: 16.20999 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
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%; 95+%