5-(2H3)methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaene

• ChemBase ID: 174610
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: C1c2c(N3C(c4c1cccc4)CN(CC3)C)cccc2
• Canonical SMILES: CN1CCN2C(C1)c1ccccc1Cc1c2cccc1
• InChI: InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
• InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• IUPAC Traditional name: 5-(^2H₃)methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• Synonyms: 1,2,3,4,10,14b-Hexahydro-2-(methyl-d3)-dibenzo[c,f]pyrazino[1,2-a]azepine Hydrochloride; (+/-)-Mianserin-d3 Hydrochloride; Mianserine-d3 Dihydrochloride; Mianserin-d3 Dihydrochloride

Database IDs

• PubChem SID: 164230520
• PubChem CID: 45039931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3987954
• LogD (pH = 7.4): 3.7070787
• Log P: 3.8311977
• Molar Refractivity: 84.4987 cm^3
• Polarizability: 32.159184 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 234-239°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M341502

Labelled Mianserin (M341500). Serotonin receptor antagonist. Antidepressant.

REFERENCES

• Saxena, et al.: Eur. J. Pharmacol., 13, 295 (1971)
• Brogden, R.N., et al.: Drugs, 16, 273 (1971)
• Alexander, B.S., et al.: J. Pharm. Pharmacol., 39, 664 (1987)