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61129-30-4 molecular structure
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[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 and InChIs

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

Cite this record

CBID:103923 http://www.chembase.cn/molecule-103923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
61129-30-4
MDL Number
MFCD00069358
PubChem SID
162090733
24278138
PubChem CID
6436006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6436006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5005663  LogD (pH = 7.4) 2.2696636 
Log P 3.508837  Molar Refractivity 93.9379 cm3
Polarizability 32.2363 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble45 mg/mL expand Show data source
H2O: soluble66 mg/mL expand Show data source
Apperance
white solid expand Show data source
Melting Point
193-194°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
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) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153582 external link
Dihydrochloride Monohydrate Serotonin uptake inhibitor.
Sigma Aldrich - Z101 external link
Biochem/physiol Actions
Serotonin transport blocker; antidepressant.
Legal Information
Sold with the permission of Astra AB.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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