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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 Weight:
141.16999999999996 g/mol
Names and Synonyms:
Arecaidine
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-
Arecaidine
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
N-Methylguvacine
NSC 76017
Arecaine
1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylicacid
1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid
Identifiers:
SMILES:
CN1CCC=C(C(=O)O)C1
InChI:
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 141.17 g/mol | Legacy Database |
cas-boiling-point | 104-112 °C @ Press: 14-16 Torr None | Legacy Database |
cas-canonical-smile | O=C(O)C1=CCCN(C)C1 None | Legacy Database |
cas-inchi | InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=DNJFTXKSFAMXQF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 232 °C (decomp) None | Legacy Database |
cas-name | Arecaidine None | Legacy Database |
LogP | 0.33290000000000014 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 141.16999999999996 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 141.078978592 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.8328 | RDKit |