1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carbonitrile

• ChemBase ID: 300188
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: C(#N)C1CCN(CC1)c1scc(n1)c1ccccc1
• Canonical SMILES: N#CC1CCN(CC1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N3S/c16-10-12-6-8-18(9-7-12)15-17-14(11-19-15)13-4-2-1-3-5-13/h1-5,11-12H,6-9H2
• InChIKey: KTSVMKZSGOBSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carbonitrile
• Synonyms: 2-(4-Cyano-1-piperidinyl)-4-phenylthiazole

Database IDs

• MDL Number: MFCD22683003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5882835
• LogD (pH = 7.4): 3.5884655
• Log P: 3.5884676
• Molar Refractivity: 77.2937 cm^3
• Polarizability: 30.347553 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%