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

• ChemBase ID: 241112
• Molecular Formular: C7H7BrN2O2S
• Molecular Mass: 263.11168
• Monoisotopic Mass: 261.94116047
• SMILES: c12n(cc(s1)C(=O)O)cc(n2)C.Br
• Canonical SMILES: Cc1cn2c(n1)sc(c2)C(=O)O.Br
• InChI: InChI=1S/C7H6N2O2S.BrH/c1-4-2-9-3-5(6(10)11)12-7(9)8-4;/h2-3H,1H3,(H,10,11);1H
• InChIKey: WKTGJSUMOHVQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421815
• PubChem SID: 164297022
• PubChem CID: 71756711

CALCULATED PROPERTIES

• Acid pKa: 3.0893962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5825889
• LogD (pH = 7.4): -2.8755388
• Log P: -0.38791195
• Molar Refractivity: 55.1442 cm^3
• Polarizability: 16.227087 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%