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

• ChemBase ID: 42303
• Molecular Formular: C6H3ClN2OS
• Molecular Mass: 186.61882
• Monoisotopic Mass: 185.96546141
• SMILES: n1c2n(c(c1Cl)C=O)ccs2
• Canonical SMILES: Clc1nc2n(c1C=O)ccs2
• InChI: InChI=1S/C6H3ClN2OS/c7-5-4(3-10)9-1-2-11-6(9)8-5/h1-3H
• InChIKey: ZUBBEEJDPFMKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-Chloroimidazo[2,1-b][1,3]thiazole-5-carbaldehyde; 6-chloroimidazo[2,1-b]thiazole-5-carbaldehyde; 6-Chloroimidazo[2,1-b][1,3]thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 23576-84-3
• MDL Number: MFCD00139155
• PubChem SID: 162047066
• PubChem CID: 329950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2499704
• LogD (pH = 7.4): 1.249976
• Log P: 1.249976
• Molar Refractivity: 55.84 cm^3
• Polarizability: 15.994043 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%