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Arecoline Hydrobromide
CAS: 300-08-3 | C8H14BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-08-3
Molecular Formula:
C8H14BrNO2
Molecular Mass:
236.11 g/mol
Names and Synonyms:
Arecoline Hydrobromide
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide (1:1)
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide
Arecoline bromide
Arecoline hydrobromide
Methyl 1,2,5,6-tetrahydro-1-methylnicotinate hydrobromide
Methyl N-methyl-1,2,5,6-tetrahydronicotinate hydrobromide
Taeniolin
Identifiers:
SMILES:
Br.COC(=O)C1=CCCN(C)C1
InChI:
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
Key Properties
Melting Point
169-171 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.11 g/mol | CAS Common Chemistry |
| 236.10899999999995 g/mol | RDKit | |
| 235.020790788 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(OC)C1=CCCN(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AXOJRQLKMVSHHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | Arecoline hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 0.9992 | RDKit |
| Molar Refractivity | 52.535000000000025 | RDKit |
