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Harmine Hydrochloride
CAS: 343-27-1 | C13H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
343-27-1
Molecular Formula:
C13H13ClN2O
Molecular Mass:
248.71 g/mol
Names and Synonyms:
Harmine Hydrochloride
9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-, hydrochloride (1:1)
9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-, monohydrochloride
Harmine monohydrochloride
7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole monohydrochloride
Harmine hydrochloride
Identifiers:
SMILES:
COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl
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
Key Properties
Melting Point
272-275 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.71 g/mol | CAS Common Chemistry |
| 248.713 g/mol | RDKit | |
| 248.071640716 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 72.13670000000002 | RDKit |
