4-[Ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate;hydron;chloride
Basic information
- CAS
2753-45-9- Standard SMILES
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.[Cl-].[H+]- InChIKey
PLGQWYOULXPJRE-UHFFFAOYSA-N- Molecular formula
- C25H36ClNO5
- Average molar mass
- 466 g/mol
- Monoisotopic mass
- 465.2282009
Overview
See also: Mebeverine Hydrochloride (preferred); Mebeverine (has active moiety).
Names & identifiers
- Preferred name
- 4-[Ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate;hydron;chloride
- IUPAC
- 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate;hydron;chloride
- English name
- Mebeverine hydrochloride
- Molecular formula
- C25H35NO5.ClH
- Molecular weight
- 466.01
Names & synonyms
SCHEMBL1650470AKOS026750016MEBEVERINEMEBEVERINE HCLCOLOFACcsag-144duspatalinColofac HydrochlorideDuspatal HydrochlorideMEBEVERINE HYDROCHLORIDEDuspatalin HydrochlorideMebeverine HCL SR Pellets
Database identifiers
- CAS
2753-45-9- PubChem CID
- 657305
Properties
Computed structural properties
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- Melting point
- 105 · 105-107 C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 155 mg/mL · DMSO : ≥ 155 mg/mL (332.61 mM)
- form
- Solid
- pka
- 9.07 · pKa 9.07± 0.02(40% EtOH,t =25,) (Uncertain)
- color
- White to off-white
- Major Application
- pharmaceutical
- 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.CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2
- CAS DataBase Reference
- 2753 · 2753-45-9(CAS DataBase Reference)
- FDA UNII
- 15 VZ5AL4JN · 15VZ5AL4JN
- ATC code
- 3 AA04 · A03AA04
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- YX5425000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usesmuscarinic ACh agonist, antiglaucoma
UsesSmooth muscle relaxant. Antispasmodic.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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