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

• ChemBase ID: 66258
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: s1c(nc(c1C=O)Cl)N1CCCCC1
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCCCC1
• InChI: InChI=1S/C9H11ClN2OS/c10-8-7(6-13)14-9(11-8)12-4-2-1-3-5-12/h6H,1-5H2
• InChIKey: PIHYBGQGFSRXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139670-00-1
• MDL Number: MFCD03453084
• PubChem SID: 162031997
• PubChem CID: 3833873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.943862
• LogD (pH = 7.4): 2.9438622
• Log P: 2.9438622
• Molar Refractivity: 59.5445 cm^3
• Polarizability: 21.681118 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.034

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%