(3,3,4,4-2H4)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaene hydrochloride

• ChemBase ID: 166521
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N12C(c3c(Cc4c1nccc4)cccc3)CNCC2.Cl
• Canonical SMILES: c1ccc2c(n1)N1CCNCC1c1c(C2)cccc1.Cl
• InChI: InChI=1S/C16H17N3.ClH/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19;/h1-7,15,17H,8-11H2;1H
• InChIKey: GQDIPJUVTBHNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene hydrochloride
• IUPAC Traditional name: (3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene hydrochloride
• Synonyms: 1,2,3,4,10,14b-Hexahydro-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine-d4 Hydrochloride; N-Demethylmirtazapine-d4 Hydrochloride; N-Desmethylmirtazapine-d4 Hydrochloride; Normirtazepin-d4 Hydrochloride; Impurity D-d4; Desmethyl Mirtazapine-d4 Hydrochloride

Database IDs

• CAS Number: 1188266-12-7
• PubChem SID: 162260654
• PubChem CID: 45359025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21088791
• LogD (pH = 7.4): 1.4571767
• Log P: 2.8249347
• Molar Refractivity: 77.3606 cm^3
• Polarizability: 29.379902 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D292077

A labelled metabolite of Mirtazapine, α2-adrenergic blocker.

REFERENCES

• De Boer, T., et al.: Neuropharmacology, 27, 399 (1988)
• Smith, W.T., et al.: Psychopharmacol. Bull., 26, 191 (1990)