13-chloro-10-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol

• ChemBase ID: 170108
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: O1c2c(C(=Nc3c1cc(cc3)O)N1CCNCC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=Nc1c(O2)cc(cc1)O)N1CCNCC1
• InChI: InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
• InChIKey: MEUGUMOVYNSGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
• IUPAC Traditional name: 13-chloro-10-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
• Synonyms: 2-Chloro-11-(1-piperazinyl)-dibenz[b,f][1,4]oxazepin-7-ol; 7-Hydroxyamoxapin; 7-Hydroxy Amoxapine; 2-Chloro-11-(1-piperazinyl-d8)-dibenz[b,f][1,4]oxazepin-7-ol; 7-Hydroxyamoxapin-d8; 7-Hydroxy Amoxapine-d8

Database IDs

• CAS Number: 37081-76-8
• PubChem SID: 164226018
• PubChem CID: 46781720

CALCULATED PROPERTIES

• Acid pKa: 8.246928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16936605
• LogD (pH = 7.4): 1.3753545
• Log P: 1.9283284
• Molar Refractivity: 91.7973 cm^3
• Polarizability: 34.235596 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brownish Green Solid
• Melting Point: 260-264°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - H797802

A labelled metabolite of Amoxapine.

Toronto Research Chemicals - H797800

A metabolite of Amoxapine.

REFERENCES

• Hansen, E., et al.: Drug Metab. Dispos.,15, 97 (1987)
• Hansen, E., et al.: Xenobiotica, 25, 1081 (1987)
• Moody, J., et al.: Drug Metab. Dispos., 27, 1157 (1987)
• Hansen, E., et al.: Drug Metab. Dispos.,15, 97 (1987)
• Hansen, E., et al.: Xenobiotica, 25, 1081 (1987)
• Moody, J., et al.: Drug Metab. Dispos., 27, 1157 (1987)