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Molecule
Harmine
CAS: 442-51-3 · C13H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 442-51-3
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
442-51-3
SMILES
COc1ccc2c(c1)[nH]c1c(C)nccc12
InChI Key
BXNJHAXVSOCGBA-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
Names and Synonyms
- Harmine Synonym
- 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl- Synonym
- 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole Synonym
- Banisterine Synonym
- Harmine Synonym
- Leucoharmine Synonym
- 1-Methyl-7-methoxy-β-carboline Synonym
- Telepathine Synonym
- Yageine Synonym
- Banisterin Synonym
- Telepathin Synonym
- Harmin Synonym
- Yagein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.25199999999998 g/mol | RDKit | |
| 212.252 g/mol | RDKit | |
| 213.26 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Harmine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C=3C=CC(OC)=CC3NC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273 °C | CAS Common Chemistry |
| Name | Harmine | 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 | 3 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 3.033120000000001 | RDKit |
| 3.0331 | RDKit | |
| Molar Refractivity | 64.88870000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 212.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 212.25 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
