Back to Search
(-)-Physostigmine
CAS: 57-47-6 | C15H21N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-47-6
Molecular Formula:
C15H21N3O2
Molecular Mass:
275.35 g/mol
Names and Synonyms:
(-)-Physostigmine
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-
Physostigmine
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-
Eserine
(-)-Eserine
Esromiotin
Physostol
(-)-Physostigmine
NIH 10421
MCV 4484
Cogmine
NSC 30782
Identifiers:
SMILES:
CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
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
Key Properties
Melting Point
105.5 °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 | 275.35 g/mol | CAS Common Chemistry |
| 275.352 g/mol | RDKit | |
| 275.163376912 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 |
| LogP | 1.9783000000000002 | RDKit |
| Molar Refractivity | 79.84780000000005 | RDKit |
