4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 64263
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: n1c(sc(c1Cl)C=O)N1CCOCC1
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCOCC1
• InChI: InChI=1S/C8H9ClN2O2S/c9-7-6(5-12)14-8(10-7)11-1-3-13-4-2-11/h5H,1-4H2
• InChIKey: PXXGEJVHSHQARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-(4-morpholinyl)-5-thiazolecarboxaldehyde; 4-Chloro-2-(4-morpholino)-5-thiazolecarboxaldehyde; 4-Chloro-2-morpholin-1yl-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 129880-84-8
• MDL Number: MFCD03453087
• PubChem SID: 162030002
• PubChem CID: 2763065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8749954
• LogD (pH = 7.4): 1.8749956
• Log P: 1.8749956
• Molar Refractivity: 56.477 cm^3
• Polarizability: 20.61993 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C369565

A thiazole-5-carbaldehyde derivative that is used in the preparation of thiazole analogs of chalcones.

REFERENCES

• Kotlyar, V.N. et al.: Chem. Heterocyc. Cpd., 46, 334 (2010)