6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

• ChemBase ID: 252984
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: c12c(cc3c(c1)OCCO3)C(NCC12CCCC1)C.Cl
• Canonical SMILES: CC1NCC2(c3c1cc1OCCOc1c3)CCCC2.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-11-12-8-14-15(19-7-6-18-14)9-13(12)16(10-17-11)4-2-3-5-16;/h8-9,11,17H,2-7,10H2,1H3;1H
• InChIKey: FQDZOPFEBBWUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• IUPAC Traditional name: 6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• Synonyms: 6'-methyl-2',3',7',8'-tetrahydro-6'H-spiro[cyclopentane-1,9'-[1,4]dioxino[2,3-g]isoquinoline] hydrochloride

Database IDs

• MDL Number: MFCD09296975
• PubChem SID: 164308894
• PubChem CID: 17400263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45682585
• LogD (pH = 7.4): 0.82378036
• Log P: 2.6695757
• Molar Refractivity: 74.2613 cm^3
• Polarizability: 29.351368 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%
• Salt Data: HCl