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Arecoline
CAS: 63-75-2 | C8H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63-75-2
Molecular Formula:
C8H13NO2
Molecular Mass:
155.20 g/mol
Names and Synonyms:
Arecoline
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester
Arecoline
Arecaidine methyl ester
Arecoline base
Methyl 1,2,5,6-tetrahydro-1-methylnicotinate
3-Methoxycarbonyl-1-methyl-1,2,5,6-tetrahydropyridine
Methyl N-methyl-1,2,5,6-tetrahydronicotinate
Arecolin
Methyl arecaidin
NSC 56321
Methylarecaidine
1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1=CCCN(C)C1
InChI:
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
Key Properties
Boiling Point
209 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 155.20 g/mol | CAS Common Chemistry |
| 155.197 g/mol | RDKit | |
| 155.094628656 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0495 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 209 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CCCN(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Arecoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.4213 | RDKit |
| Molar Refractivity | 42.213000000000015 | RDKit |
