Back to Search
Molecule
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
Identifiers
CAS Registry Number
63-75-2
SMILES
COC(=O)C1=CCCN(C)C1
InChI Key
HJJPJSXJAXAIPN-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
Names and Synonyms
- Arecoline Common Name
- 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester Synonym
- Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester Synonym
- Arecoline Synonym
- Arecaidine methyl ester Synonym
- Arecoline base Synonym
- Methyl 1,2,5,6-tetrahydro-1-methylnicotinate Synonym
- 3-Methoxycarbonyl-1-methyl-1,2,5,6-tetrahydropyridine Synonym
- Methyl N-methyl-1,2,5,6-tetrahydronicotinate Synonym
- Arecolin Synonym
- Methyl arecaidin Synonym
- NSC 56321 Synonym
- Methylarecaidine Synonym
- 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.197 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0495 g/cm3 @ 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 0.4213 | RDKit |
| Molar Refractivity | 42.213000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 155.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 155.20 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO2.
