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Molecule
Isocorydine Hydrochloride
CAS: 13552-72-2 · C20H24ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13552-72-2
- Molecular Formula
- C20H24ClNO4
- Molecular Mass
- 377.87 g/mol
Identifiers
CAS Registry Number
13552-72-2
SMILES
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.Cl
InChI Key
ZWSKLEMBDRWSNZ-ZOWNYOTGSA-N
InChI
InChI=1S/C20H23NO4.ClH/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18;/h5-6,10,13,22H,7-9H2,1-4H3;1H/t13-;/m0./s1
Names and Synonyms
- Isocorydine Hydrochloride Common Name
- 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, hydrochloride (1:1), (6aS)- Synonym
- 6aα-Aporphin-11-ol, 1,2,10-trimethoxy-, hydrochloride Synonym
- 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, hydrochloride, (S)- Synonym
- 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, hydrochloride, (6aS)- Synonym
- Isocorydine hydrochloride Synonym
- (+)-Isocorydine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.87 g/mol | CAS Common Chemistry |
| 377.8680000000001 g/mol | RDKit | |
| 377.868 g/mol | RDKit | |
| 377.865 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C(OC)=CC=C2C1C=3C(OC)=C(OC)C=C4C3C(N(C)CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4.ClH/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18;/h5-6,10,13,22H,7-9H2,1-4H3;1H/t13-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWSKLEMBDRWSNZ-ZOWNYOTGSA-N | CAS Common Chemistry |
| Melting Point | 200-210 °C | CAS Common Chemistry |
| Name | Isocorydine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.160000000000004 Ų | RDKit |
| 51.16 Ų | RDKit | |
| 50.93 Ų | chempirical lib | |
| LogP | 3.591900000000003 | RDKit |
| 3.5919 | RDKit | |
| Molar Refractivity | 103.22580000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 377.139385928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 377.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24ClNO4.
