Basic information
- CAS
3625-06-7- Standard SMILES
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1- InChIKey
VYVKHNNGDFVQGA-UHFFFAOYSA-N- Molecular formula
- C25H35NO5
- Average molar mass
- 429.5 g/mol
- Monoisotopic mass
- 429.25152322
Overview
3,4-dimethoxybenzoic acid 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl ester is a methoxybenzoic acid.
Names & identifiers
- Preferred name
- Mebeverine
- IUPAC
- 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
- English name
- MEBEVERINE
- Molecular formula
- C25H35NO5
- Molecular weight
- 429.55
Names & synonyms
mebeverine3625-06-7MebeverinaMebeverinumArluyDuspatalin4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoateBenzoic acid, 3,4-dimethoxy-, 4-(ethyl(2-(4-methoxyphenyl)-1-methylethyl)amino)butyl ester7F80CC3NNVVeratric acid, 4-((ethyl(p-methoxy-alpha-methylphenethyl))amino)butyl esterDTXSID60232384-(ethyl-(4-methoxy-alpha-methylphenethyl)aminobutyl) veratrate
Show more names
MebavineBrn 2783282o)butylesterMebeverine-d6Einecs 222-830-4MEBEVERINE ImpurityMebeverine [inn:ban]
Benzoic acid, 3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl esterspasmotalin4-(ethyl-(1-(4-methoxyphenyl)propan-2-yl)amino)butyl 3,4-dimethoxybenzoate3,4-dimethoxybenzoic acid 4-(ethyl-(2-(4-methoxyphenyl)-1-methyl-ethyl)amino)butyl ester3,4-dimethoxybenzoic acid 4-[ethyl-[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]butyl ester(+-)-MebeverineRefChem:810811DTXCID803238
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 494
Experimental & physicochemical properties
Drugs
Pharmaceuticals
Pharmaceuticals -> Used in Switzerland
Human DrugsPharmaceuticals
Collision Cross Section205.23 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 129 · 129-131 °C
- Boiling point
- 543.8 · 543.8±50.0 °C(Predicted)
- Density
- 1.074 · 1.074±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.51 · 9.51±0.50(Predicted)
- 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
- InChIKey
- PLGQWYOULXPJRE-UHFFFAOYSA-N
- SMILES
- [Cl-].N(C(Cc2ccc(cc2)OC)C)(CCCCOC(=O)c1cc(c(cc1)OC)OC)CC.[H+]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 1
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
ATC Code
A03AA04
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
MeSH Pharmacological Classification
Drugs used to prevent SEIZURES or reduce their severity.
Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >2500
Use ClassificationPharmaceuticals
Applications
UsesRelaxant (smooth muscle).
Upstream & downstream products
Upstream raw materials
Suppliers14 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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