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Molecule
Harmaline
CAS: 304-21-2 · C13H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304-21-2
- Molecular Formula
- C13H14N2O
- Molecular Mass
- 214.27 g/mol
Identifiers
CAS Registry Number
304-21-2
SMILES
COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChI Key
RERZNCLIYCABFS-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
Names and Synonyms
- Harmaline Synonym
- 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl- Synonym
- Harmaline Synonym
- Harmidine Synonym
- 4,9-Dihydro-7-methoxy-1-methyl-3H-pyrido[3,4-b]indole Synonym
- 3,4-Dihydroharmine Synonym
- 3,4-Dihydro-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole Synonym
- 1-Methyl-7-methoxy-3,4-dihydro-β-carboline Synonym
- NSC 407285 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.26799999999997 g/mol | RDKit | |
| 214.268 g/mol | RDKit | |
| 215.276 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Harmaline | 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 |
| 37.38 Ų | RDKit | |
| LogP | 2.5416000000000007 | RDKit |
| 2.5416 | RDKit | |
| Molar Refractivity | 65.63270000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 214.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 214.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O.
