1'-benzyl-3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride

• ChemBase ID: 292834
• Molecular Formular: C20H24ClNO
• Molecular Mass: 329.86366
• Monoisotopic Mass: 329.15464207
• SMILES: Cl.C(N1CCC2(CC1)OCCc1ccccc21)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC2(CC1)OCCc1c2cccc1.Cl
• InChI: InChI=1S/C20H23NO.ClH/c1-2-6-17(7-3-1)16-21-13-11-20(12-14-21)19-9-5-4-8-18(19)10-15-22-20;/h1-9H,10-16H2;1H
• InChIKey: LYNHYYJAAXODDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 1'-benzyl-3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride
• Synonyms: 1'-Benzylspiro[isochroman-1,4'-piperidine] hydrochloride

Database IDs

• CAS Number: 81109-64-0
• PubChem SID: 180678365
• PubChem CID: 70700969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6951472
• LogD (pH = 7.4): 2.4477317
• Log P: 3.5639591
• Molar Refractivity: 90.888 cm^3
• Polarizability: 35.381935 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%