2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 252088
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12n(c(c(n1)C)C=O)cc(s2)C
• Canonical SMILES: O=Cc1c(C)nc2n1cc(s2)C
• InChI: InChI=1S/C8H8N2OS/c1-5-3-10-7(4-11)6(2)9-8(10)12-5/h3-4H,1-2H3
• InChIKey: QYPQGPDZMPQWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 102410-25-3
• MDL Number: MFCD07850250
• PubChem SID: 164307998
• PubChem CID: 9115270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0722625
• LogD (pH = 7.4): 1.074768
• Log P: 1.0748
• Molar Refractivity: 59.6217 cm^3
• Polarizability: 17.446491 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%