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

• ChemBase ID: 52574
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1ccc2c(c1)COC12CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)OCc1c2cccc1
• InChI: InChI=1S/C15H19NO3/c1-2-18-14(17)16-9-7-15(8-10-16)13-6-4-3-5-12(13)11-19-15/h3-6H,2,7-11H2,1H3
• InChIKey: LIIZLWVDCMQADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: ethyl 3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
• Synonyms: Ethyl 3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 42191-83-3
• MDL Number: MFCD12912138
• PubChem SID: 162057337
• PubChem CID: 10539335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7538182
• LogD (pH = 7.4): 1.7538182
• Log P: 1.7538182
• Molar Refractivity: 72.1638 cm^3
• Polarizability: 28.030676 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%