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Jatrorrhizine Chloride
CAS: 6681-15-8 | C20H20ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6681-15-8
Molecular Formula:
C20H20ClNO4
Molecular Mass:
373.84 g/mol
Names and Synonyms:
Jatrorrhizine Chloride
Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, chloride (1:1)
Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy-, chloride
Jatrorrhizine chloride
Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, chloride
Neprotine chloride
NSC 645313
Identifiers:
SMILES:
COC1=CC2=C3C=c4ccc(OC)c(OC)c4=CN3CCC2=CC1=O.Cl
InChI:
InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H
Key Properties
Melting Point
208-210 °C @ Solvent: Methanol
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 | 373.84 g/mol | CAS Common Chemistry |
| 373.83600000000007 g/mol | RDKit | |
| 373.10808579999997 g/mol | RDKit | |
| Canonical SMILES | [Cl-].OC=1C=C2C(=CC1OC)C=3C=C4C=CC(OC)=C(OC)C4=C[N+]3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JKMUUZMCSNHBAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Jatrorrhizine chloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| LogP | 1.6569 | RDKit |
| Molar Refractivity | 101.50500000000005 | RDKit |
