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Molecule
Mebeverine Hydrochloride
CAS: 2753-45-9 · C25H36ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2753-45-9
- Molecular Formula
- C25H36ClNO5
- Molecular Mass
- 466.02 g/mol
Identifiers
CAS Registry Number
2753-45-9
SMILES
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl
InChI Key
PLGQWYOULXPJRE-UHFFFAOYSA-N
InChI
InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
Names and Synonyms
- Mebeverine Hydrochloride Common Name
- Benzoic acid, 3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester, hydrochloride (1:1) Synonym
- Veratric acid, 4-[ethyl(p-methoxy-α-methylphenethyl)amino]-, butyl ester, hydrochloride Synonym
- Benzoic acid, 3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester, hydrochloride Synonym
- 1-Butanol, 4-[ethyl(p-methoxy-α-methylphenethyl)amino]-, veratrate, hydrochloride Synonym
- CSAG 144 Synonym
- 4-[Ethyl(p-methoxy-α-methylphenethyl)amino]butyl veratrate hydrochloride Synonym
- 4′-[N-Ethyl-1′′-methyl-2′′-(4′′′-methoxyphenyl)ethylamino]butyl 3,4-dimethoxybenzoate hydrochloride Synonym
- Mebeverine hydrochloride Synonym
- Duspatalin Synonym
- Colofac Synonym
- Duspatal Synonym
- NSC 169101 Synonym
- Colospasmin Synonym
- Mebaspa Synonym
- Colaspa Synonym
- Spasmotaline Synonym
- Duspataline Synonym
- Coloverine Synonym
- Colospasmine fort Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.02 g/mol | CAS Common Chemistry |
| 466.0180000000002 g/mol | RDKit | |
| 466.018 g/mol | RDKit | |
| 466.015 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCCCN(CC)C(C)CC1=CC=C(OC)C=C1)C2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PLGQWYOULXPJRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | Mebeverine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.230000000000004 Ų | RDKit |
| 57.23 Ų | RDKit | |
| 57.0 Ų | chempirical lib | |
| LogP | 5.0243000000000055 | RDKit |
| 5.0243 | RDKit | |
| Molar Refractivity | 129.71750000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 465.22820093199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 466.02 g/mol. Edit any field — others recompute live.
