1'-benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine]

• ChemBase ID: 51144
• Molecular Formular: C18H20N2S
• Molecular Mass: 296.4298
• Monoisotopic Mass: 296.13471965
• SMILES: C12(Nc3c(S1)cccc3)CCN(CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC2(CC1)Nc1c(S2)cccc1
• InChI: InChI=1S/C18H20N2S/c1-2-6-15(7-3-1)14-20-12-10-18(11-13-20)19-16-8-4-5-9-17(16)21-18/h1-9,19H,10-14H2
• InChIKey: VNSVQTGIKLTTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine]
• IUPAC Traditional name: 1'-benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine]
• Synonyms: 1'-Benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine]

Database IDs

• CAS Number: 63208-95-7
• MDL Number: MFCD03102266
• PubChem SID: 162055907
• PubChem CID: 2814800

CALCULATED PROPERTIES

• Acid pKa: 14.386525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2693797
• LogD (pH = 7.4): 2.9869487
• Log P: 4.2637663
• Molar Refractivity: 91.6008 cm^3
• Polarizability: 35.27501 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%