(2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)[5-(2H3)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amine

• ChemBase ID: 169315
• Molecular Formular: C19H25F3N2O6
• Molecular Mass: 434.4068096
• Monoisotopic Mass: 434.16647119
• SMILES: C(=C\C(=O)O)\C(=O)O.c1cc(ccc1/C(=N/OCCN)/CCCCOC)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C\C(=O)O.NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\CCCCOC
• InChI: InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
• InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)[5-(^2H₃)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amine
• IUPAC Traditional name: (E)-(2-aminoethoxy)[5-(^2H₃)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amine; maleic acid
• Synonyms: (E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime Maleate; DU-23000-d3; MK-264-d3; Dumirox-d3; Faverin-d3; Fevarin-d3; Floxyfral-d3; Luvox-d3; Maveral-d3; (E)-Fluvoxamine-d3 Maleate

Database IDs

• PubChem SID: 162263447
• PubChem CID: 46781631

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14645693
• LogD (pH = 7.4): 1.0475725
• Log P: 2.7953196
• Molar Refractivity: 79.1971 cm^3
• Polarizability: 29.756128 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F603502

A labelled selective serotonin reuptake inhibitor (SSRI) used as an anti-depressant.

REFERENCES

• Claassen, V., et al.: Br. J. Pharmacol., 60, 505 (1977)
• Koran, L.M., et al.: J. Clin. Psychopharmacol., 16, 121 (1977)
• Ware, M.R., et al.: J. Clin. Psychiatry, 58, Suppl. 5, 15 (1977)
• Inazu, M., et al.: Neurochem. Int., 39, 39 (2001)