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

• ChemBase ID: 35265
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c12nc(c(n1ccs2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1c(nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C12H8N2OS/c15-8-10-11(9-4-2-1-3-5-9)13-12-14(10)6-7-16-12/h1-8H
• InChIKey: RRHHDLZBYCPJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-Phenyl-imidazo[2,1-b]thiazole-5-carbaldehyde; 6-Phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde; 6-phenylimidazo[2,1-b]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 74630-73-2
• MDL Number: MFCD00139592
• PubChem SID: 160998572
• PubChem CID: 329948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.367135
• LogD (pH = 7.4): 2.367298
• Log P: 2.3673
• Molar Refractivity: 74.7381 cm^3
• Polarizability: 24.825016 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C; 130 - 132 °C
• Partition Coefficient: 2.031
• Hydrophobicity(logP): 2.941

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%