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6-Methoxyharmalan
CAS: 3589-73-9 | C13H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3589-73-9
Molecular Formula:
C13H14N2O
Molecular Mass:
214.27 g/mol
Names and Synonyms:
6-Methoxyharmalan
3H-Pyrido[3,4-b]indole, 4,9-dihydro-6-methoxy-1-methyl-
4,9-Dihydro-6-methoxy-1-methyl-3H-pyrido[3,4-b]indole
6-Methoxy-1-methyl-3,4-dihydro-β-carboline
6-Methoxyharmalan
6-Methoxyharmalane
Identifiers:
SMILES:
COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChI:
InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,15H,5-6H2,1-2H3
Key Properties
Melting Point
208-209 °C @ Solvent: Acetonitrile
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.26799999999997 g/mol | RDKit | |
| 214.110613068 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=2NC=3C=CC(OC)=CC3C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,15H,5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMBHRMFLDKKSCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | 6-Methoxyharmalan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.379999999999995 Ų | RDKit |
| LogP | 2.5416000000000007 | RDKit |
| Molar Refractivity | 65.63270000000003 | RDKit |
