(2H3)methyl({3-[(2E)-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride

• ChemBase ID: 175600
• Molecular Formular: C18H20ClNO
• Molecular Mass: 301.8105
• Monoisotopic Mass: 301.12334195
• SMILES: O1Cc2c(/C(=C\CCNC)/c3c1cccc3)cccc2.Cl
• Canonical SMILES: CNCC/C=C\1/c2ccccc2OCc2c1cccc2.Cl
• InChI: InChI=1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10+
• InChIKey: GNPPEZGJRSOKRE-QFHYWFJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl({3-[(2E)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl({3-[(2E)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride
• Synonyms: 3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N-(methyl-d3)-1-propanamine; Δ11(6H),γ-[3-(Methylamino-d3)propylidene]dibenz[b,e]oxepine Hydrochloride; Desmethyldoxepine-d3 Hydrochloride; N-Desmethyldoxepin-d3 Hydrochloride; Nor Doxepin-d3 Hydrochloride

Database IDs

• PubChem SID: 164231510
• PubChem CID: 71751180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22292012
• LogD (pH = 7.4): 0.60907847
• Log P: 3.456926
• Molar Refractivity: 92.9501 cm^3
• Polarizability: 32.33364 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 177-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N673502

A labelled metabolite of Doxepin (D550000).

REFERENCES

• Gupta, R., et al.: Biopharm. Drug Dispos., 1, 259 (1980)
• Linder, M., et al.: Clin. Chem., 44, 1073 (1980)