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Molecule
(-)-Physostigmine
CAS: 57-47-6 · C15H21N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-47-6
- Molecular Formula
- C15H21N3O2
- Molecular Mass
- 275.35 g/mol
Identifiers
CAS Registry Number
57-47-6
SMILES
CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChI Key
PIJVFDBKTWXHHD-HIFRSBDPSA-N
InChI
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Names and Synonyms
- (-)-Physostigmine Synonym
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)- Synonym
- Physostigmine Synonym
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)- Synonym
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)- Synonym
- Eserine Synonym
- (-)-Eserine Synonym
- Esromiotin Synonym
- Physostol Synonym
- (-)-Physostigmine Synonym
- NIH 10421 Synonym
- MCV 4484 Synonym
- Cogmine Synonym
- NSC 30782 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.35 g/mol | CAS Common Chemistry |
| 275.352 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N | CAS Common Chemistry |
| Melting Point | 105.5 °C | CAS Common Chemistry |
| Name | (-)-Physostigmine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.30000000000001 Ų | RDKit |
| 48.3 Ų | RDKit | |
| 47.84 Ų | chempirical lib | |
| LogP | 1.9783000000000002 | RDKit |
| 1.9783 | RDKit | |
| Molar Refractivity | 79.84780000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 275.163376912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 275.35 g/mol. Edit any field — others recompute live.
