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Molecule
(-)-Physostigmine Salicylate
CAS: 57-64-7 · C22H27N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-64-7
- Molecular Formula
- C22H27N3O5
- Molecular Mass
- 413.47 g/mol
Identifiers
CAS Registry Number
57-64-7
SMILES
CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChI Key
HZOTZTANVBDFOF-PBCQUBLHSA-N
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
Names and Synonyms
- (-)-Physostigmine Salicylate Synonym
- 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) Synonym
- Physostigmine salicylate Synonym
- Physostigmine, monosalicylate Synonym
- 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) Synonym
- 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) Synonym
- Salicylic acid, compd. with physostigmine (1:1) Synonym
- 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) Synonym
- 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) Synonym
- Eserine salicylate Synonym
- (-)-Physostigmine salicylate Synonym
- Isopto Eserine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.47 g/mol | CAS Common Chemistry |
| 413.4740000000001 g/mol | RDKit | |
| 413.474 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 |
| 105.83 Ų | RDKit | |
| 105.37 Ų | chempirical lib | |
| LogP | 3.068700000000002 | RDKit |
| 3.0687 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 114.91390000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 413.19507096399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 413.47 g/mol. Edit any field — others recompute live.
