1'-methyl-3H-spiro[1-benzofuran-2,4'-piperidine]

• ChemBase ID: 805367
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: O1C2(Cc3ccccc13)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)Cc1c(O2)cccc1
• InChI: InChI=1S/C13H17NO/c1-14-8-6-13(7-9-14)10-11-4-2-3-5-12(11)15-13/h2-5H,6-10H2,1H3
• InChIKey: BZZCGYHKQRWOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-methyl-3H-spiro[1-benzofuran-2,4'-piperidine]
• IUPAC Traditional name: 1'-methyl-3H-spiro[1-benzofuran-2,4'-piperidine]
• Synonyms: 2,3-DIHYDROSPIRO[BENZOFURAN-2,4'-(1-METHYLPIPERIDINE)]

Database IDs

• CAS Number: 71917-95-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2363836
• LogD (pH = 7.4): 0.4614868
• Log P: 1.8060379
• Molar Refractivity: 61.1715 cm^3
• Polarizability: 23.897907 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%