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Papaverine Hydrochloride
CAS: 61-25-6 | C20H22ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-25-6
Molecular Formula:
C20H22ClNO4
Molecular Mass:
375.85 g/mol
Names and Synonyms:
Papaverine Hydrochloride
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, hydrochloride (1:1)
Isoquinoline, 6,7-dimethoxy-1-veratryl-, hydrochloride
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, hydrochloride
Cardoverina
Dispamil
Papavarine chlorhydrate
Papaverine hydrochloride
6,7,3′,4′-Tetramethoxy-1-benzylisoquinoline hydrochloride
Papaverinium chloride
1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride
Drapavel
Cardiospan
Papaversan
Ro-Papav
Cerespan
Vasal
Myobid
Paveron
6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline hydrochloride
6,7-Dimethoxy-1-veratrylisoquinoline hydrochloride
Pavased
Pameion
Pavacen
Pavagen
Optenyl
Dynovas
Pavadel
Vasospan
Therapav
Artegodan
Pavakey
Panergon
Paptial TR
Pavabid
Spasmo Nit
Pavacap
Cerebid
Cepaverin
Vasorin
Identifiers:
SMILES:
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
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
Key Properties
Melting Point
220-225 °C
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 | 375.85 g/mol | CAS Common Chemistry |
| 375.85200000000003 g/mol | RDKit | |
| 375.12373586399997 g/mol | RDKit | |
| 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 |
| LogP | 4.281800000000005 | RDKit |
| Molar Refractivity | 104.44700000000005 | RDKit |
