4-(3,4,5-trimethoxybenzoyl)morpholine

• ChemBase ID: 130015
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3
• InChIKey: XWVOEFLBOSSYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4,5-trimethoxybenzoyl)morpholine
• IUPAC Traditional name: opalene
• Synonyms: Trimetozine; 4-Morpholinyl(3,4,5-trimethoxyphenyl)methanone; NSC 62939; PS 2383; Opalene; Sedoxazine; 4-(3,4,5-Trimethoxybenzoyl)tetrahydro-1,4-oxazine; Abbott 22370; N-(3,4,5-Trimethoxybenzoyl)tetrahydro-1,4-oxazine; Trifenoxazine; Trimetozin; Trioxazin; Trioxazine; V 7; 4-(3,4,5-Trimethoxybenzoyl)morpholine

Database IDs

• CAS Number: 635-41-6
• PubChem SID: 162224301
• PubChem CID: 12478
• CHEMBL: 1697853
• Chemspider ID: 11968
• Unique Ingredient Identifier: 31EPT7G9PL
• Wikipedia Title: Trimetozine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5797237
• LogD (pH = 7.4): 0.579724
• Log P: 0.579724
• Molar Refractivity: 73.3939 cm^3
• Polarizability: 28.11345 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only

DETAILS

Toronto Research Chemicals - T798200

A sedative with mild tranquilizing effects. It has been used therapeutically in the treatment of anxiety. It is also a metabolite of the antisecretory and antiulcer drug Trithiozine.

REFERENCES

• Bojanovsky, J. et al.: Zhur. Nevropatol. Psikh., 67, 900 (1967)
• Pak, Z.P.: Farmakol. Toksikol., 29, 646 (1967)
• Pacifici, G.M. et al.: Eur. J. Drg Metab. Pharmakin., 1, 141 (1967)