(3-{14-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine hydrochloride

• ChemBase ID: 130573
• Molecular Formular: C18H22Cl2N2
• Molecular Mass: 337.28668
• Monoisotopic Mass: 336.11600407
• SMILES: CNCCCN1c2ccccc2CCc2c1cc(cc2)Cl.Cl
• Canonical SMILES: CNCCCN1c2ccccc2CCc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C18H21ClN2.ClH/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21;/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3;1H
• InChIKey: KMDDAZOLOSKTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{14-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine hydrochloride; (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (3-{14-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine hydrochloride; (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine hydrochloride
• Synonyms: Norclomipramine hydrochloride; 3-Chloro-10,11-dihydro-N-methyl-5H-dibenz[b,f]azepine-5-propanamine Hydrochloride; Chlordesipramine Hydrochloride; Demethylchlorimipramine Hydrochloride; Norchlorimipramine Hydrochloride; Norclomipramine Hydrochloride; N-Desmethyl Clomipramine Hydrochloride; N-去甲氯丙咪嗪; 去甲氯米帕明 盐酸盐

Database IDs

• CAS Number: 29854-14-6; 303-48-0
• MDL Number: MFCD00792880
• PubChem SID: 162224851; 24897477
• PubChem CID: 16219718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2799104
• LogD (pH = 7.4): 1.9725525
• Log P: 4.4995656
• Molar Refractivity: 90.1157 cm^3
• Polarizability: 34.625492 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: white powder; White Solid
• Melting Point: 204-206°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99% (TLC)

DETAILS

Sigma Aldrich - N1280

Biochem/physiol Actions
三环抗抑郁剂；氯米帕明的活性代谢物，优先阻断去甲肾上腺素转运体。
包装
10, 25 mg in poly bottle

Toronto Research Chemicals - D291580

A metabolite of Clomipramine.

REFERENCES

• McTavish, D., et al.: Drugs, 39, 136 (1990)
• Chauret, N., et al.: Drug Metab. Dispos., 25, 1130 (1990)
• Gex-Fabry, M., et al.: Ther. Drug Monit., 22, 701 (1990)
• Herrera, D., et al.: J. Clin. Pharmacol., 40, 1488 (1990)