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

• ChemBase ID: 252928
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: c12cc3c(cc1CNCC12CCCC1)OCCO3.Cl
• Canonical SMILES: C1CCC2(C1)CNCc1c2cc2OCCOc2c1.Cl
• InChI: InChI=1S/C15H19NO2.ClH/c1-2-4-15(3-1)10-16-9-11-7-13-14(8-12(11)15)18-6-5-17-13;/h7-8,16H,1-6,9-10H2;1H
• InChIKey: YNYCBZJMBCAVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00573362
• PubChem SID: 164308838
• PubChem CID: 16383920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8531885
• LogD (pH = 7.4): 0.48365033
• Log P: 2.2530007
• Molar Refractivity: 69.8425 cm^3
• Polarizability: 27.509085 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%
• Salt Data: HCl