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Molecule
Huperzine A
CAS: 102518-79-6 · C15H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102518-79-6
- Molecular Formula
- C15H18N2O
- Molecular Mass
- 242.32 g/mol
Identifiers
CAS Registry Number
102518-79-6
SMILES
C/C=C1C2C=C(C)C[C@]1(N)c1ccc(O)nc1C2
InChI Key
ZRJBHWIHUMBLCN-JYXJEATCSA-N
InChI
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1
Names and Synonyms
- Huperzine A Common Name
- 5,9-Methanocycloocta[b]pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R,9R,11E)- Synonym
- 5,9-Methanocycloocta[b]pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, [5R-(5α,9β,11E)]- Synonym
- Selagine Synonym
- (5R,9R,11E)-5-Amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-5,9-methanocycloocta[b]pyridin-2(1H)-one Synonym
- Huperzine A Synonym
- (-)-Huperzine A Synonym
- (-)-Selagine Synonym
- Kimpukan A Synonym
- Hupzine A Synonym
- Hup A Synonym
- Huperzine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.32199999999997 g/mol | RDKit | |
| 242.322 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRJBHWIHUMBLCN-JYXJEATCSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | Huperzine A | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.14 Ų | RDKit |
| 58.61 Ų | chempirical lib | |
| LogP | 2.4098000000000006 | RDKit |
| 2.4098 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 71.09220000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 242.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 242.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18N2O.
