(2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)[1-(4-chlorophenyl)-5-methoxypentylidene]amine

• ChemBase ID: 164929
• Molecular Formular: C18H25ClN2O6
• Molecular Mass: 400.8539
• Monoisotopic Mass: 400.14011421
• SMILES: c1c(ccc(c1)/C(=N/OCCN)/CCCCOC)Cl.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.COCCCC/C(=N\OCCN)/c1ccc(cc1)Cl
• InChI: InChI=1S/C14H21ClN2O2.C4H4O4/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b17-14+;2-1-
• InChIKey: HOFGGHPYWKSXTN-DRFVMBSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)[1-(4-chlorophenyl)-5-methoxypentylidene]amine
• IUPAC Traditional name: clovoxamine; maleic acid
• Synonyms: (1E/Z)-1-(4-Chlorophenyl)-5-methoxypentanone O-(2-Aminoethyl)oxime Maleate; Clovoxamine Maleate Salt(E/Z-Mixture)

Database IDs

• PubChem SID: 162259063
• PubChem CID: 71314964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4203318
• LogD (pH = 7.4): 0.77376765
• Log P: 2.5215158
• Molar Refractivity: 78.0282 cm^3
• Polarizability: 30.552536 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: WHite Solid
• Melting Point: 93-95°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - C587450

Clovoxamine had effects on sleep EEG. Antidepressant

REFERENCES

• Ochs, H.R., et al.: J. Clin. Pharmacol., 29, 91 (1989)
• Pivac, N., et al.: Life Sci., 68, 2423 (1989)
• Maria, B., et al.: J. Clin. Psychiatry, 67, 1974 (1989)