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Molecule
Verapamil
CAS: 52-53-9 · C27H38N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-53-9
- Molecular Formula
- C27H38N2O4
- Molecular Mass
- 454.61 g/mol
Identifiers
CAS Registry Number
52-53-9
SMILES
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI Key
SGTNSNPWRIOYBX-UHFFFAOYSA-N
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
Names and Synonyms
- Verapamil Common Name
- Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)- Synonym
- Valeronitrile, 5-[(3,4-dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropyl- Synonym
- α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)benzeneacetonitrile Synonym
- D 365 Synonym
- CP 16533-1 Synonym
- 5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxy phenyl)-2-isopropylvaleronitrile Synonym
- Iproveratril Synonym
- Verapamil Synonym
- NSC 272306NA Synonym
- (±)-Verapamil Synonym
- dl-Verapamil Synonym
- R,S-Verapamil Synonym
- VPL Synonym
- Lekoptin Synonym
- 2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-isopropylpentanenitrile Synonym
- 2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile Synonym
- 2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-(propan-2-yl)pentanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.61 g/mol | CAS Common Chemistry |
| 454.6110000000002 g/mol | RDKit | |
| 454.611 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 |
| 5.0931 | RDKit | |
| Molar Refractivity | 131.65600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 454.28315769599993 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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0 ppm
| 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 = 454.61 g/mol. Edit any field — others recompute live.
