2-{2-methyl-3-[(2H3)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

• ChemBase ID: 171414
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)O)CC(CN(C)C)C
• Canonical SMILES: CN(CC(CN1c2ccccc2CCc2c1ccc(c2)O)C)C
• InChI: InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3
• InChIKey: FQJSSUOYVSEYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-3-[(^2H₃)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• IUPAC Traditional name: 2-{2-methyl-3-[(^2H₃)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• Synonyms: 5-[3-(Dimethyl-d3-amino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepin-2-ol; 2-Hydroxytrimipramine-d3; 2-Hydroxy Trimipramine-d3

Database IDs

• CAS Number: 1189647-53-7
• PubChem SID: 164227324
• PubChem CID: 45039536

CALCULATED PROPERTIES

• Acid pKa: 10.541635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0930521
• LogD (pH = 7.4): 2.4437218
• Log P: 4.23682
• Molar Refractivity: 97.0029 cm^3
• Polarizability: 37.073303 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Gray Solid
• Melting Point: 50-61°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H973502

A labelled metabolite of Trimipramine.

REFERENCES

• De Jongh, G.D., et al.: Drug Metab. Dispos., 2, 48 (1981)
• Suckow, R.F., et al.: J. Pharm. Sci., 73, 1745 (1981)
• Fraser, A.D., et al.: J. Anal. Toxicol., 11, 168 (1981)