7',8'-dimethoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride

• ChemBase ID: 51805
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: n12c(C3(Nc4c1cc(c(c4)OC)OC)CCNCC3)ccc2.Cl
• Canonical SMILES: COc1cc2NC3(CCNCC3)c3n(c2cc1OC)ccc3.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-21-14-10-12-13(11-15(14)22-2)20-9-3-4-16(20)17(19-12)5-7-18-8-6-17;/h3-4,9-11,18-19H,5-8H2,1-2H3;1H
• InChIKey: MALLZSXIQIUZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7',8'-dimethoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride
• IUPAC Traditional name: 7',8'-dimethoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride
• Synonyms: 7,8-dimethoxy-4,5-dihydrospiro[pyrrolo(1,2-a)quinoxaline-4,4'-piperidine] hydrochloride; 7,8-Dimethoxy-4,5-dihydrospiro[pyrrolo(1,2-a)-quinoxaline-4,4'-piperidine] hydrochloride

Database IDs

• MDL Number: MFCD16710287
• PubChem SID: 162056568
• PubChem CID: 51072036

CALCULATED PROPERTIES

• Acid pKa: 17.351095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0374732
• LogD (pH = 7.4): -1.8165479
• Log P: 0.4749
• Molar Refractivity: 97.4087 cm^3
• Polarizability: 33.75523 Å^3
• Polar Surface Area: 47.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%