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Pilocarpine
CAS: 92-13-7 | C11H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-13-7
Molecular Formula:
C11H16N2O2
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Pilocarpine
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-
Pilocarpine
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)-
(3S,4R)-3-Ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone
Pilocarpol
Pilocarpine, (+)-
(+)-Pilocarpine
Pilokarpin
Syncarpine
Ocusert P 20
Ocusert Pilo 40
Ocucarpine
Ocusert Pilo
Spersacarpine
Identifiers:
SMILES:
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChI:
InChI=1S/C11H16N2O2/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/t8-,10-/m0/s1
Key Properties
Boiling Point
260 °C
CAS Common Chemistry
Melting Point
34 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.261 g/mol | RDKit | |
| 208.121177752 g/mol | RDKit | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(CC2=CN=CN2C)C1CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2/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/t8-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | Pilocarpine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.1618000000000002 | RDKit |
| Molar Refractivity | 55.14200000000003 | RDKit |
