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Molecule
Pyrrolo[2,3-B]Indol-5-Ol, 1,2,3,3A,8,8A-Hexahydro-1,3A,8-Trimethyl-, 5-(N-Methylcarbamate), (3As,8Ar)-, Sulfate (2:1)
CAS: 64-47-1 · C15H23N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64-47-1
- Molecular Formula
- C15H23N3O6S
- Molecular Mass
- 373.43 g/mol
Identifiers
CAS Registry Number
64-47-1
SMILES
CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O
InChI Key
LLIODTIILSCNOH-PBCQUBLHSA-N
InChI
InChI=1S/C15H21N3O2.H2O4S/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t13-,15+;/m1./s1
Names and Synonyms
- Pyrrolo[2,3-B]Indol-5-Ol, 1,2,3,3A,8,8A-Hexahydro-1,3A,8-Trimethyl-, 5-(N-Methylcarbamate), (3As,8Ar)-, Sulfate (2:1) Systematic Name
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-, sulfate (2:1) Synonym
- Physostigmine, sulfate (2:1) Synonym
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-, sulfate (2:1) (salt) Synonym
- Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-, sulfate (2:1) (salt) Synonym
- Eserine sulfate Synonym
- Eserine sulphate Synonym
- Physostigmine sulfate Synonym
- Physostigmine sulphate Synonym
- Physostigmine hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Molecular Mass | 373.43 g/mol | CAS Common Chemistry |
| 373.43100000000004 g/mol | RDKit | |
| 373.431 g/mol | RDKit | |
| 373.424 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C)NC.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2.H2O4S/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t13-,15+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLIODTIILSCNOH-PBCQUBLHSA-N | CAS Common Chemistry |
| Name | Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.9 Ų | RDKit |
| LogP | 1.3255000000000003 | RDKit |
| 1.3255 | RDKit | |
| Molar Refractivity | 94.02520000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 373.130756456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 373.43 g/mol. Edit any field — others recompute live.
