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Molecule
Pilocarpine Nitrate
CAS: 148-72-1 · C11H17N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148-72-1
- Molecular Formula
- C11H17N3O5
- Molecular Mass
- 271.27 g/mol
Identifiers
CAS Registry Number
148-72-1
SMILES
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChI Key
PRZXEPJJHQYOGF-GNAZCLTHSA-N
InChI
InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
Names and Synonyms
- Pilocarpine Nitrate Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-, nitrate (1:1) Synonym
- Pilocarpine, mononitrate Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)-, mononitrate Synonym
- 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-, mononitrate Synonym
- Pilocarpine nitrate Synonym
- Pilocarpine subnitrate Synonym
- Pilagan Synonym
- (+)-Pilocarpine nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.27 g/mol | CAS Common Chemistry |
| 271.27299999999997 g/mol | RDKit | |
| 271.273 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(CC2=CN=CN2C)C1CC.O=N(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PRZXEPJJHQYOGF-GNAZCLTHSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Pilocarpine nitrate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.49000000000001 Ų | RDKit |
| 107.49 Ų | RDKit | |
| 100.2 Ų | chempirical lib | |
| LogP | 0.8141000000000003 | RDKit |
| 0.8141 | RDKit | |
| Molar Refractivity | 63.92290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 271.11682064400003 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.
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MW = 271.27 g/mol. Edit any field — others recompute live.
