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Molecule
Papaverine Hydrochloride
CAS: 61-25-6 · C20H22ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61-25-6
- Molecular Formula
- C20H22ClNO4
- Molecular Mass
- 375.85 g/mol
Identifiers
CAS Registry Number
61-25-6
SMILES
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChI Key
UOTMYNBWXDUBNX-UHFFFAOYSA-N
InChI
InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H
Names and Synonyms
- Papaverine Hydrochloride Common Name
- Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, hydrochloride (1:1) Synonym
- Isoquinoline, 6,7-dimethoxy-1-veratryl-, hydrochloride Synonym
- Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, hydrochloride Synonym
- Cardoverina Synonym
- Dispamil Synonym
- Papavarine chlorhydrate Synonym
- Papaverine hydrochloride Synonym
- 6,7,3′,4′-Tetramethoxy-1-benzylisoquinoline hydrochloride Synonym
- Papaverinium chloride Synonym
- 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride Synonym
- Drapavel Synonym
- Cardiospan Synonym
- Papaversan Synonym
- Ro-Papav Synonym
- Cerespan Synonym
- Vasal Synonym
- Myobid Synonym
- Paveron Synonym
- 6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline hydrochloride Synonym
- 6,7-Dimethoxy-1-veratrylisoquinoline hydrochloride Synonym
- Pavased Synonym
- Pameion Synonym
- Pavacen Synonym
- Pavagen Synonym
- Optenyl Synonym
- Dynovas Synonym
- Pavadel Synonym
- Vasospan Synonym
- Therapav Synonym
- Artegodan Synonym
- Pavakey Synonym
- Panergon Synonym
- Paptial TR Synonym
- Pavabid Synonym
- Spasmo Nit Synonym
- Pavacap Synonym
- Cerebid Synonym
- Cepaverin Synonym
- Vasorin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.85 g/mol | CAS Common Chemistry |
| 375.85200000000003 g/mol | RDKit | |
| 375.852 g/mol | RDKit | |
| 375.849 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=CC=2C=C(OC)C(OC)=CC2C1CC3=CC=C(OC)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UOTMYNBWXDUBNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | Papaverine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| 49.28 Ų | chempirical lib | |
| LogP | 4.281800000000005 | RDKit |
| 4.2818 | RDKit | |
| Molar Refractivity | 104.44700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 375.12373586399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 375.85 g/mol. Edit any field — others recompute live.
