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Pilocarpine Hydrochloride
CAS: 54-71-7 | C11H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-71-7
Molecular Formula:
C11H17ClN2O2
Molecular Mass:
244.72 g/mol
Names and Synonyms:
Pilocarpine Hydrochloride
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1), (3S,4R)-
Pilocarpine, monohydrochloride
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, monohydrochloride, (3S-cis)-
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, monohydrochloride, (3S,4R)-
Pilocarpine hydrochloride
Pilocarpine muriate
Pilocar SMP
Pilocel
Pilovisc
Pilocarpine chloride
Almocarpine
Pilocarpal
Pilocarpinium chloride
(+)-Pilocarpine hydrochloride
Salagen
Isopto Carpine
Adsorbocarpine
NSC 5746
Vistacarpin N
Pilocar
Sanpilo
Pilogel
Identifiers:
SMILES:
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
InChI:
InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1
Key Properties
Melting Point
204-205 °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 | 244.72 g/mol | CAS Common Chemistry |
| 244.722 g/mol | RDKit | |
| 244.097855464 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1OCC(CC2=CN=CN2C)C1CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNAICSBVACLLGM-GNAZCLTHSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Pilocarpine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| LogP | 1.5836000000000001 | RDKit |
| Molar Refractivity | 62.390000000000036 | RDKit |
