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Molecule
Arecoline Hydrobromide
CAS: 300-08-3 · C8H14BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 300-08-3
- Molecular Formula
- C8H14BrNO2
- Molecular Mass
- 236.11 g/mol
Identifiers
CAS Registry Number
300-08-3
SMILES
Br.COC(=O)C1=CCCN(C)C1
InChI Key
AXOJRQLKMVSHHZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
Names and Synonyms
- Arecoline Hydrobromide Synonym
- 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide (1:1) Synonym
- Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide Synonym
- 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide Synonym
- Arecoline bromide Synonym
- Arecoline hydrobromide Synonym
- Methyl 1,2,5,6-tetrahydro-1-methylnicotinate hydrobromide Synonym
- Methyl N-methyl-1,2,5,6-tetrahydronicotinate hydrobromide Synonym
- Taeniolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.11 g/mol | CAS Common Chemistry |
| 236.10899999999995 g/mol | RDKit | |
| 236.109 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 0.9992 | RDKit |
| Molar Refractivity | 52.535000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 235.020790788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 236.11 g/mol. Edit any field — others recompute live.
