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Molecule
Pilocarpine Hydrochloride
CAS: 54-71-7 · C11H17ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-71-7
- Molecular Formula
- C11H17ClN2O2
- Molecular Mass
- 244.72 g/mol
Identifiers
CAS Registry Number
54-71-7
SMILES
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
InChI Key
RNAICSBVACLLGM-GNAZCLTHSA-N
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
Names and Synonyms
- Pilocarpine Hydrochloride Common Name
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1), (3S,4R)- Synonym
- Pilocarpine, monohydrochloride Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, monohydrochloride, (3S-cis)- Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, monohydrochloride, (3S,4R)- Synonym
- Pilocarpine hydrochloride Synonym
- Pilocarpine muriate Synonym
- Pilocar SMP Synonym
- Pilocel Synonym
- Pilovisc Synonym
- Pilocarpine chloride Synonym
- Almocarpine Synonym
- Pilocarpal Synonym
- Pilocarpinium chloride Synonym
- (+)-Pilocarpine hydrochloride Synonym
- Salagen Synonym
- Isopto Carpine Synonym
- Adsorbocarpine Synonym
- NSC 5746 Synonym
- Vistacarpin N Synonym
- Pilocar Synonym
- Sanpilo Synonym
- Pilogel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.72 g/mol | CAS Common Chemistry |
| 244.722 g/mol | RDKit | |
| 244.719 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| 41.67 Ų | chempirical lib | |
| LogP | 1.5836000000000001 | RDKit |
| 1.5836 | RDKit | |
| Molar Refractivity | 62.390000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 244.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 244.72 g/mol. Edit any field — others recompute live.
