Back to Search
Verapamil
CAS: 52-53-9 | C27H38N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-53-9
Molecular Formula:
C27H38N2O4
Molecular Mass:
454.61 g/mol
Names and Synonyms:
Verapamil
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-
Valeronitrile, 5-[(3,4-dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropyl-
α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)benzeneacetonitrile
D 365
CP 16533-1
5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxy phenyl)-2-isopropylvaleronitrile
Iproveratril
Verapamil
NSC 272306NA
(±)-Verapamil
dl-Verapamil
R,S-Verapamil
VPL
Lekoptin
2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-isopropylpentanenitrile
2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-(propan-2-yl)pentanenitrile
Identifiers:
SMILES:
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI:
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
Key Properties
Boiling Point
243-246 °C
CAS Common Chemistry
Melting Point
<25 °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 | 454.61 g/mol | CAS Common Chemistry |
| 454.6110000000002 g/mol | RDKit | |
| 454.28315769599993 g/mol | RDKit | |
| Boiling Point | 243-246 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C1=CC=C(OC)C(OC)=C1)(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Verapamil | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.95 Ų | RDKit |
| LogP | 5.093080000000005 | RDKit |
| Molar Refractivity | 131.65600000000003 | RDKit |
