6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 41151
• Molecular Formular: C12H7BrN2OS
• Molecular Mass: 307.16578
• Monoisotopic Mass: 305.94624585
• SMILES: c12nc(c(n1ccs2)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1c(nc2n1ccs2)c1ccc(cc1)Br
• InChI: InChI=1S/C12H7BrN2OS/c13-9-3-1-8(2-4-9)11-10(7-16)15-5-6-17-12(15)14-11/h1-7H
• InChIKey: DERSRCNYCMEQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 451485-66-8
• MDL Number: MFCD00268738
• PubChem SID: 162045914
• PubChem CID: 712406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.158935
• LogD (pH = 7.4): 3.159098
• Log P: 3.1591
• Molar Refractivity: 82.3609 cm^3
• Polarizability: 27.592325 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%