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Molecule
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
Identifiers
CAS Registry Number
92-13-7
SMILES
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChI Key
QCHFTSOMWOSFHM-WPRPVWTQSA-N
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
Names and Synonyms
- Pilocarpine Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)- Synonym
- Pilocarpine Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)- Synonym
- (3S,4R)-3-Ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone Synonym
- Pilocarpol Synonym
- Pilocarpine, (+)- Synonym
- (+)-Pilocarpine Synonym
- Pilokarpin Synonym
- Syncarpine Synonym
- Ocusert P 20 Synonym
- Ocusert Pilo 40 Synonym
- Ocucarpine Synonym
- Ocusert Pilo Synonym
- Spersacarpine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.261 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 |
| 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 | 1.1618000000000002 | RDKit |
| 1.1618 | RDKit | |
| Molar Refractivity | 55.14200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 208.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2.
