2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 237828
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c12sc(nc1CCCC2=O)c1ccncc1
• Canonical SMILES: O=C1CCCc2c1sc(n2)c1ccncc1
• InChI: InChI=1S/C12H10N2OS/c15-10-3-1-2-9-11(10)16-12(14-9)8-4-6-13-7-5-8/h4-7H,1-3H2
• InChIKey: UZMYBXRSPBYMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-(pyridin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Database IDs

• MDL Number: MFCD16677191
• PubChem SID: 164293738
• PubChem CID: 14955932

CALCULATED PROPERTIES

• Acid pKa: 14.824628
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7509599
• LogD (pH = 7.4): 1.7533401
• Log P: 1.7533706
• Molar Refractivity: 71.8401 cm^3
• Polarizability: 24.19324 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%