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

• ChemBase ID: 51476
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n12c(C3(Nc4c1ccc(c4)OC)CCNCC3)ccc2.Cl
• Canonical SMILES: COc1ccc2c(c1)NC1(c3n2ccc3)CCNCC1.Cl
• InChI: InChI=1S/C16H19N3O.ClH/c1-20-12-4-5-14-13(11-12)18-16(6-8-17-9-7-16)15-3-2-10-19(14)15;/h2-5,10-11,17-18H,6-9H2,1H3;1H
• InChIKey: VCJVMCUCTLFIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622786
• PubChem SID: 162056239
• PubChem CID: 51072009

CALCULATED PROPERTIES

• Acid pKa: 16.009842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7830675
• LogD (pH = 7.4): -1.5638527
• Log P: 0.7276
• Molar Refractivity: 90.9455 cm^3
• Polarizability: 31.249893 Å^3
• Polar Surface Area: 38.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 268 °C; 267-268°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%