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Molecule
Noscapine Hydrochloride
CAS: 912-60-7 · C22H24ClNO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 912-60-7
- Molecular Formula
- C22H24ClNO7
- Molecular Mass
- 449.89 g/mol
Identifiers
CAS Registry Number
912-60-7
SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.Cl
InChI Key
MFLVZFXCSKVCSH-URBRKQAFSA-N
InChI
InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1
Names and Synonyms
- Noscapine Hydrochloride Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, hydrochloride (1:1), (3S)- Synonym
- Narcotine, hydrochloride Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, hydrochloride, [S-(R*,S*)]- Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, hydrochloride, (3S)- Synonym
- 1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone deriv. Synonym
- l-Narcotine hydrochloride Synonym
- Noscapine hydrochloride Synonym
- Opianine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.89 g/mol | CAS Common Chemistry |
| 449.8870000000002 g/mol | RDKit | |
| 449.887 g/mol | RDKit | |
| 449.884 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=C(OC)C=5OCOC5C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFLVZFXCSKVCSH-URBRKQAFSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C | CAS Common Chemistry |
| Name | Noscapine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.69000000000001 Ų | RDKit |
| 75.69 Ų | RDKit | |
| 75.46 Ų | chempirical lib | |
| LogP | 3.3036000000000016 | RDKit |
| 3.3036 | RDKit | |
| 3.58 | chempirical lib | |
| Molar Refractivity | 113.14250000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 449.12412978799995 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 |
|---|
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.
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MW = 449.89 g/mol. Edit any field — others recompute live.
