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300-08-3 molecular structure
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methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

ChemBase ID: 85808
Molecular Formular: C8H14BrNO2
Molecular Mass: 236.10626
Monoisotopic Mass: 235.02079069
SMILES and InChIs

SMILES:
N1(CC(=CCC1)C(=O)OC)C.Br
Canonical SMILES:
COC(=O)C1=CCCN(C1)C.Br
InChI:
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
InChIKey:
AXOJRQLKMVSHHZ-UHFFFAOYSA-N

Cite this record

CBID:85808 http://www.chembase.cn/molecule-85808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
IUPAC Traditional name
arecoline hydrobromide
Synonyms
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic Acid Methyl Ester Hydrobromide
1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic Acid Methyl Ester Hydrobromide
Arecolin Hydrobromide
Methylarecaidine Hydrobromide
Arecoline hydrobromide
Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
ARECOLINE HYDROBROMIDE
1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid methyl ester hydrobromide
Arecaidine methyl ester hydrobromide
Methyl 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxylate hydrobromide
Methyl 1-methyl-1,2,5,6-tetrahydronicotinate hydrobromide
Arecoline hydrobromide
Arecoline
1,2,5,6-四氢-1-甲基-3-吡啶羧酸甲酯 氢溴酸盐
1-甲基-1,2,5,6-四氢-3-吡啶羧酸甲酯 氢溴酸盐
1-甲基-1,2,5,6-四氢烟酸甲酯 氢溴酸盐
槟榔碇甲酯 氢溴酸盐
槟榔碱 氢溴酸盐
CAS Number
300-08-3
EC Number
206-087-3
MDL Number
MFCD00039041
Beilstein Number
3914826
PubChem SID
24846938
162072924
24869721
PubChem CID
9301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0103986  LogD (pH = 7.4) -0.23643036 
Log P 0.64880264  Molar Refractivity 43.861 cm3
Polarizability 16.78932 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Methanol expand Show data source
Apperance
Beigh Solid expand Show data source
Melting Point
162-163°C expand Show data source
170-175 °C expand Show data source
171-176°C expand Show data source
172-176 °C(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Toxic/Light Sensitive/Store under Argon expand Show data source
RTECS
QT2275000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
AChR expand Show data source
Purity
≥99.0% (NT) expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
HBr expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C8H13NO2 · HBr expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05207965 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 10980 external link
Other Notes
Alkaloid from seeds of betel nut palm. Effect on human learning1
Sigma Aldrich - 31593 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - A767500 external link
A cholinergic alkaloid from seeds of the betel nut palm Areca catechu. Anthelmintic (Cestodes); cathartic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sitaram, N., et al.: Science, 201, 274 (1978)
  • • Soncrant, T.T., et al.: Psychopharmacology, 112, 421 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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