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Acipimox
CAS: 51037-30-0 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51037-30-0
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.12499999999997 g/mol
Names and Synonyms:
Acipimox
K 9321
Olbemox
Olbetam
5-Methylpyrazine-2-carboxylic acid 4-oxide
5-Methylpyrazinecarboxylic acid 4-oxide
Acipimox
Pyrazinecarboxylic acid, 5-methyl-, 4-oxide
2-Pyrazinecarboxylic acid, 5-methyl-, 4-oxide
Identifiers:
SMILES:
Cc1cnc(C(=O)O)c[n+]1[O-]
InChI:
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.12499999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.037842052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 77.13 Ų | RDKit |
| Physical Properties | LogP | -0.2783799999999999 | RDKit |
| molecular_mass | 154.13 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=NC=C(N(=O)=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=DJQOOSBJCLSSEY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 178.5 °C | Legacy Database | |
| cas-name | Acipimox | Legacy Database | |
| Molar | Molar Refractivity | 34.893299999999996 | RDKit |
