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

• ChemBase ID: 290152
• Molecular Formular: C9H9ClN2O2S
• Molecular Mass: 244.69796
• Monoisotopic Mass: 244.00732622
• SMILES: O=Cc1c(Cl)nc(N2CCC(=O)CC2)s1
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCC(=O)CC1
• InChI: InChI=1S/C9H9ClN2O2S/c10-8-7(5-13)15-9(11-8)12-3-1-6(14)2-4-12/h5H,1-4H2
• InChIKey: OYKDHYMMKKENHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-oxopiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(4-oxopiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-(4-oxopiperidin-1-yl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-62-2
• MDL Number: MFCD03453086
• PubChem SID: 180675683
• PubChem CID: 45036814

CALCULATED PROPERTIES

• Acid pKa: 18.565577
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0764592
• LogD (pH = 7.4): 2.0764594
• Log P: 2.0764594
• Molar Refractivity: 59.8779 cm^3
• Polarizability: 21.83462 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%