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Pyridostigmine Bromide
CAS: 101-26-8 | C9H13BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-26-8
Molecular Formula:
C9H13BrN2O2
Molecular Mass:
261.12 g/mol
Names and Synonyms:
Pyridostigmine Bromide
Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide (1:1)
Pyridinium, 3-hydroxy-1-methyl-, bromide, dimethylcarbamate
Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide
3-Hydroxy-1-methylpyridinium bromide, dimethylcarbamate
Carbamic acid, dimethyl-, ester with 3-hydroxy-1-methylpyridinium bromide
Ro 1-5130
Kalymin
Mestinon
Mestinon bromide
1-Methyl-3-hydroxypyridinium bromide dimethylcarbamate
Pyridostigmine bromide
3-(Dimethylcarbamyloxy)-1-methylpyridinium bromide
Piridostigmin bromide
Kalimin
Piridostigmin
3-(Dimethylcarbamoyloxy)-1-methylpyridinium bromide
Regonol
NSC 679759
3-[[(Dimethylamino)carbonyl]oxy]-1-methylpyridinium bromide
Identifiers:
SMILES:
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChI:
InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
152-154 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.12 g/mol | CAS Common Chemistry |
| 261.11899999999997 g/mol | RDKit | |
| 260.016039756 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1=CC=C[N+](=C1)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNYBTNPBYXSMOO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | Pyridostigmine bromide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.42 Ų | RDKit |
| LogP | -2.4244999999999974 | RDKit |
| Molar Refractivity | 47.32900000000003 | RDKit |
