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

• ChemBase ID: 51299
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C1(=O)OC2(c3c1cccc3)CCNCC2.Cl
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCNCC2.Cl
• InChI: InChI=1S/C12H13NO2.ClH/c14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;/h1-4,13H,5-8H2;1H
• InChIKey: JDUFOCPANLQXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,4'-piperidine]-3-one hydrochloride
• IUPAC Traditional name: spiro[2-benzofuran-1,4'-piperidine]-3-one hydrochloride
• Synonyms: 3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one hydrochloride; 3-Oxo-1,3-dihydrospiro[isobenzofuran-1,4'-piperidine] Hydrochloride; Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one Hydrochloride; 4-Spiro-[3-phthalide]piperidine hydrochloride

Database IDs

• CAS Number: 172733-79-8
• MDL Number: MFCD02179149
• PubChem SID: 162056062
• PubChem CID: 22380631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0921407
• LogD (pH = 7.4): -1.084437
• Log P: 1.095477
• Molar Refractivity: 56.6839 cm^3
• Polarizability: 22.173626 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - S682930

Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one is a (spiro)(hetero)cyclic amides as modulator of 11-β hydroxysteroid dehydrogenase type 1.

REFERENCES

• Sandin, J., et al.: Eur. J. Neurosci., 9, 194 (1997)
• Nurulain, Z., et al.: Life Sci., 73, 663 (1997)
• Yoshizumi, T., et al.: Bioorg. Med. Chem. Lett., 18, 3778 (1997)