3H-spiro[1-benzofuran-2,3'-pyrrolidine]

• ChemBase ID: 805368
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: O1C2(Cc3ccccc13)CNCC2
• Canonical SMILES: c1ccc2c(c1)OC1(C2)CNCC1
• InChI: InChI=1S/C11H13NO/c1-2-4-10-9(3-1)7-11(13-10)5-6-12-8-11/h1-4,12H,5-8H2
• InChIKey: GUHDZSDMRIYDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[1-benzofuran-2,3'-pyrrolidine]
• IUPAC Traditional name: 3H-spiro[1-benzofuran-2,3'-pyrrolidine]
• Synonyms: 2,3-DIHYDROSPIRO(BENZOFURAN-2,3'-PYRROLIDINE)

Database IDs

• CAS Number: 71916-78-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8701904
• LogD (pH = 7.4): -1.4599268
• Log P: 1.3630302
• Molar Refractivity: 51.0114 cm^3
• Polarizability: 20.207575 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%