[3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride

• ChemBase ID: 103923
• Molecular Formular: C16H19BrCl2N2
• Molecular Mass: 390.14546
• Monoisotopic Mass: 388.01086598
• SMILES: Cl.Cl.CN(C)C/C=C(/c1ccc(Br)cc1)\c1cccnc1
• Canonical SMILES: CN(C/C=C(\c1cccnc1)/c1ccc(cc1)Br)C.Cl.Cl
• InChI: InChI=1S/C16H17BrN2.2ClH/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;/h3-10,12H,11H2,1-2H3;2*1H
• InChIKey: CXGURXWCQYHDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride; [(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride
• IUPAC Traditional name: zelmid dihydrochloride; zimelidine dihydrochloride
• Synonyms: (Z)-3-(4-Bromophenyl)-N,N-Dimethyl-3-(3-pyridinyl)-2-propen-1-amine dihydrochloride; ZIMELIDINE; Zimelidine dihydrochloride

Database IDs

• CAS Number: 61129-30-4
• MDL Number: MFCD00069358
• PubChem SID: 24278138; 162090733
• PubChem CID: 6436006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5005663
• LogD (pH = 7.4): 2.2696636
• Log P: 3.508837
• Molar Refractivity: 93.9379 cm^3
• Polarizability: 32.2363 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble45 mg/mL; H2O: soluble66 mg/mL
• Apperance: white solid
• Melting Point: 193-194°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

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)

DETAILS

MP Biomedicals - 02153582

Dihydrochloride Monohydrate Serotonin uptake inhibitor.

Sigma Aldrich - Z101

Biochem/physiol Actions
Serotonin transport blocker; antidepressant.
Legal Information
Sold with the permission of Astra AB.