5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate

• ChemBase ID: 174611
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C1c2c(N3C(c4c1cccc4)C[N+](CC3)(C)[O-])cccc2
• Canonical SMILES: [O-][N+]1(C)CCN2C(C1)c1ccccc1Cc1c2cccc1
• InChI: InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
• InChIKey: VVDXWJOYXVNLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate
• IUPAC Traditional name: 5-methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate
• Synonyms: 1,2,3,4,10,14b-Hexahydro-2-methyl-dibenzo[c,f]pyrazino[1,2-a]azepine 2-Oxide; Mianserin 2-Oxide; Mianserin N-Oxide

Database IDs

• CAS Number: 62510-46-7
• PubChem SID: 164230521
• PubChem CID: 3085244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7067559
• LogD (pH = 7.4): 2.7068217
• Log P: 2.7068224
• Molar Refractivity: 86.5436 cm^3
• Polarizability: 32.237377 Å^3
• Polar Surface Area: 30.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M341510

A metabolite of Mianserin.

REFERENCES

• Begg, E., et al.: Br. J. Clin. Pharmacol., 27, 445 (1989)
• Tybring, G., et al.: Ther. Drug Monit., 17, 516 (1989)
• Namera, A., et al.: J. Anal. Toxicol. 22, 396 (1989)
• van Nederkassel, A., et al.: J. Pharm. Biomed. Anal., 32, 233 (1989)