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Molecule
Sinomenine Hydrochloride
CAS: 6080-33-7 · C19H24ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6080-33-7
- Molecular Formula
- C19H24ClNO4
- Molecular Mass
- 365.86 g/mol
Identifiers
CAS Registry Number
6080-33-7
SMILES
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O.Cl
InChI Key
YMEVIMJAUHZFMW-VUIDNZEBSA-N
InChI
InChI=1S/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1
Names and Synonyms
- Sinomenine Hydrochloride Common Name
- Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride (1:1), (9α,13α,14α)- Synonym
- 9α,13α,14α-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride Synonym
- Sinomenine hydrochloride Synonym
- Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride, (9α,13α,14α)- Synonym
- Cucoline, hydrochloride Synonym
- NSC 76021 Synonym
- Sinomenin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.86 g/mol | CAS Common Chemistry |
| 365.85700000000014 g/mol | RDKit | |
| 365.857 g/mol | RDKit | |
| 365.854 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C(OC)=CC2C3N(C)CCC2(C4=C(O)C(OC)=CC=C4C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMEVIMJAUHZFMW-VUIDNZEBSA-N | CAS Common Chemistry |
| Melting Point | 231 °C (decomp) | CAS Common Chemistry |
| Name | Sinomenine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.0 Ų | RDKit |
| 58.77 Ų | chempirical lib | |
| LogP | 2.439900000000001 | RDKit |
| 2.4399 | RDKit | |
| Molar Refractivity | 96.52980000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 365.13938592799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 365.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24ClNO4.
