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

• ChemBase ID: 66260
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: s1c(nc(c1C=O)Cl)N1CCC(CC1)O
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCC(CC1)O
• InChI: InChI=1S/C9H11ClN2O2S/c10-8-7(5-13)15-9(11-8)12-3-1-6(14)2-4-12/h5-6,14H,1-4H2
• InChIKey: QXAQQHPRPGAHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883107-61-7
• MDL Number: MFCD03453091
• PubChem SID: 162031999
• PubChem CID: 2763068

CALCULATED PROPERTIES

• Acid pKa: 15.177637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4115554
• LogD (pH = 7.4): 1.4115556
• Log P: 1.4115556
• Molar Refractivity: 61.1268 cm^3
• Polarizability: 22.367348 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%