(2E)-but-2-enedioic acid; (3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine

• ChemBase ID: 132836
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: CC(CN1c2ccccc2CCc2c1cccc2)CN(C)C.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN(CC(CN1c2ccccc2CCc2c1cccc2)C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: YDGHCKHAXOUQOS-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; (3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine
• IUPAC Traditional name: fumaric acid; trimipramine
• Synonyms: Trimipramine maleate salt

Database IDs

• CAS Number: 521-78-8
• EC Number: 208-318-3
• MDL Number: MFCD00082376
• PubChem SID: 162227113; 24278731
• PubChem CID: 6504735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3963908
• LogD (pH = 7.4): 2.746556
• Log P: 4.757892
• Molar Refractivity: 95.022 cm^3
• Polarizability: 36.51729 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• RTECS: HN9260000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - T3146

Biochem/physiol Actions
Antidepressant; serotonin transport blocker that also blocks norepinephrine uptake.