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Molecule
Harmine Hydrochloride
CAS: 343-27-1 · C13H13ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 343-27-1
- Molecular Formula
- C13H13ClN2O
- Molecular Mass
- 248.71 g/mol
Identifiers
CAS Registry Number
343-27-1
SMILES
COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl
InChI Key
VNPLYCKZIUTKJM-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-7,15H,1-2H3;1H
Names and Synonyms
- Harmine Hydrochloride Synonym
- 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-, hydrochloride (1:1) Synonym
- 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-, monohydrochloride Synonym
- Harmine monohydrochloride Synonym
- 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole monohydrochloride Synonym
- Harmine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.71 g/mol | CAS Common Chemistry |
| 248.713 g/mol | RDKit | |
| 249.718 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=CC=2C=3C=CC(OC)=CC3NC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-7,15H,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VNPLYCKZIUTKJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272-275 °C (decomp) | CAS Common Chemistry |
| Name | Harmine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.4549200000000018 | RDKit |
| 3.4549 | RDKit | |
| Molar Refractivity | 72.13670000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 248.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 248.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13ClN2O.
