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(-)-Physostigmine Salicylate
CAS: 57-64-7 | C22H27N3O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
57-64-7
Molecular Formula:
C22H27N3O5
Molecular Mass:
413.47 g/mol
Names and Synonyms:
(-)-Physostigmine Salicylate
Benzoic acid, 2-hydroxy-, compd. with (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl N-methylcarbamate (1:1)
Physostigmine salicylate
Physostigmine, monosalicylate
Benzoic acid, 2-hydroxy-, compd. with (3aS-cis)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1)
Benzoic acid, 2-hydroxy-, compd. with (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1)
Salicylic acid, compd. with physostigmine (1:1)
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-, mono(2-hydroxybenzoate) (salt)
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-, mono(2-hydroxybenzoate) (salt)
Eserine salicylate
(-)-Physostigmine salicylate
Isopto Eserine
Identifiers:
SMILES:
CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChI:
InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1
Key Properties
Melting Point
150.1 °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 | 413.47 g/mol | CAS Common Chemistry |
| 413.4740000000001 g/mol | RDKit | |
| 413.19507096399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1O.O=C(OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZOTZTANVBDFOF-PBCQUBLHSA-N | CAS Common Chemistry |
| Melting Point | 150.1 °C | CAS Common Chemistry |
| Name | (-)-Physostigmine salicylate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.83000000000001 Ų | RDKit |
| LogP | 3.068700000000002 | RDKit |
| Molar Refractivity | 114.91390000000004 | RDKit |
