3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 239124
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c1(sc2n(c1C)cnc2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2n(c1C)cnc2
• InChI: InChI=1S/C7H6N2O2S/c1-4-6(7(10)11)12-5-2-8-3-9(4)5/h2-3H,1H3,(H,10,11)
• InChIKey: VLVKVDNTRNHKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid
• IUPAC Traditional name: 3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid
• Synonyms: 3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22064468
• PubChem SID: 164295034
• PubChem CID: 71695415

CALCULATED PROPERTIES

• Acid pKa: 2.8708344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37141886
• LogD (pH = 7.4): -1.5588517
• Log P: -0.30953282
• Molar Refractivity: 44.557 cm^3
• Polarizability: 16.213215 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.334

Product Information

• Purity: 95%