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

• ChemBase ID: 51298
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C12(OCc3c1cccc3)CCNCC2.Cl
• Canonical SMILES: N1CCC2(CC1)OCc1c2cccc1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12;/h1-4,13H,5-9H2;1H
• InChIKey: SFQFBDOOIIHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
• Synonyms: 3H-Spiro[isobenzofuran-1,4'-piperidine] hydrochloride; 3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride; 4-Spiro-[1-phthalan]piperidine hydrochloride; 1,3-Dihydrospiro[isobenzofuran-1,4'-piperidine] Hydrochloride; Spiro[phthalan-1,4'-piperidine] Hydrochloride; Spiro[isobenzofuran-1(3H),4'-piperidine] Hydrochloride

Database IDs

• CAS Number: 37663-44-8
• MDL Number: MFCD02179146
• PubChem SID: 162056061
• PubChem CID: 22509330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.026749
• LogD (pH = 7.4): -1.068532
• Log P: 1.1677767
• Molar Refractivity: 56.2257 cm^3
• Polarizability: 22.137045 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.198

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 96%

DETAILS

Toronto Research Chemicals - S682920

Spiro[isobenzofuran-1(3H),4'-piperidine] 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)