4,6-difluoro-2-(piperidin-4-yloxy)-1,3-benzothiazole

• ChemBase ID: 115975
• Molecular Formular: C12H12F2N2OS
• Molecular Mass: 270.2982864
• Monoisotopic Mass: 270.06384045
• SMILES: c1(nc2c(s1)cc(cc2F)F)OC1CCNCC1
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)OC1CCNCC1
• InChI: InChI=1S/C12H12F2N2OS/c13-7-5-9(14)11-10(6-7)18-12(16-11)17-8-1-3-15-4-2-8/h5-6,8,15H,1-4H2
• InChIKey: KBLUNSORIJKFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2-(piperidin-4-yloxy)-1,3-benzothiazole
• IUPAC Traditional name: 4,6-difluoro-2-(piperidin-4-yloxy)-1,3-benzothiazole
• Synonyms: 4,6-difluoro-2-(piperidin-4-yloxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD21091767
• PubChem SID: 162100501
• PubChem CID: 52903646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63817644
• LogD (pH = 7.4): 0.20624255
• Log P: 2.5692127
• Molar Refractivity: 63.6544 cm^3
• Polarizability: 25.712122 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.917

Product Information

• Purity: 95%