3-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid hydrobromide

• ChemBase ID: 239168
• Molecular Formular: C9H11BrN2O2S
• Molecular Mass: 291.16484
• Monoisotopic Mass: 289.9724606
• SMILES: c12n(c(cs2)CCC(=O)O)cc(n1)C.Br
• Canonical SMILES: Cc1cn2c(n1)scc2CCC(=O)O.Br
• InChI: InChI=1S/C9H10N2O2S.BrH/c1-6-4-11-7(2-3-8(12)13)5-14-9(11)10-6;/h4-5H,2-3H2,1H3,(H,12,13);1H
• InChIKey: RLRFITOVNDMHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid hydrobromide
• IUPAC Traditional name: 3-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid hydrobromide
• Synonyms: 3-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid hydrobromide

Database IDs

• MDL Number: MFCD22378686
• PubChem SID: 164295078
• PubChem CID: 71756341

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.53567916
• LogD (pH = 7.4): -2.2168524
• Log P: -0.19115368
• Molar Refractivity: 64.044 cm^3
• Polarizability: 19.86178 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7428982
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%