2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 233813
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: N1=C(SCC1=O)N1CCCCC1
• Canonical SMILES: O=C1CSC(=N1)N1CCCCC1
• InChI: InChI=1S/C8H12N2OS/c11-7-6-12-8(9-7)10-4-2-1-3-5-10/h1-6H2
• InChIKey: CLFGVFOSEHLIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-(piperidin-1-yl)-5H-1,3-thiazol-4-one
• Synonyms: 2-piperidin-1-yl-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 31101-37-8
• MDL Number: MFCD00763752
• PubChem SID: 164289723
• PubChem CID: 1498163

CALCULATED PROPERTIES

• Acid pKa: 5.208051
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2598687
• LogD (pH = 7.4): -1.3812329
• Log P: 0.7299122
• Molar Refractivity: 49.7301 cm^3
• Polarizability: 19.051182 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%