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Molecule
Arecaidine
CAS: 499-04-7 · C7H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 499-04-7
- Molecular Formula
- C7H11NO2
- Molecular Mass
- 141.17 g/mol
Identifiers
CAS Registry Number
499-04-7
SMILES
CN1CCC=C(C(=O)O)C1
InChI Key
DNJFTXKSFAMXQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
Names and Synonyms
- Arecaidine Synonym
- 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl- Synonym
- Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl- Synonym
- Arecaidine Synonym
- 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid Synonym
- N-Methylguvacine Synonym
- NSC 76017 Synonym
- Arecaine Synonym
- 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid Synonym
- 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylicacid Synonym
- 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.17 g/mol | CAS Common Chemistry |
| 141.16999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CCCN(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DNJFTXKSFAMXQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | Arecaidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 0.33290000000000014 | RDKit |
| 0.3329 | RDKit | |
| Molar Refractivity | 37.8328 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 141.078978592 g/mol | RDKit |
| Boiling Point | 104-112 °C @ 14-16 Torr | CAS Common Chemistry |
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
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MW = 141.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO2.
