2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine] dihydrochloride

• ChemBase ID: 293262
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: Cl.Cl.c12c(CNCC31CCNCC3)cccc2
• Canonical SMILES: N1CCC2(CC1)CNCc1c2cccc1.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-2-4-12-11(3-1)9-15-10-13(12)5-7-14-8-6-13;;/h1-4,14-15H,5-10H2;2*1H
• InChIKey: HTMHZEDALOUSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine] dihydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine] dihydrochloride
• Synonyms: 2,3-Dihydro-1H-spiro[isoquinoline-4,4'-piperidine] dihydrochloride

Database IDs

• PubChem SID: 180678793
• PubChem CID: 71710948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.1927695
• LogD (pH = 7.4): -3.299061
• Log P: 1.1745126
• Molar Refractivity: 62.7155 cm^3
• Polarizability: 24.77251 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%