Basic information
- CAS
7181-73-9- Standard SMILES
C[N+](C)(CCOc1ccccc1)Cc1ccccc1- InChIKey
AVWWVJUMXRXPNF-UHFFFAOYSA-N- Molecular formula
- C17H22NO+
- Average molar mass
- 256.36 g/mol
- Monoisotopic mass
- 256.17013933
Overview
Bephenium is an aromatic amine.
Names & identifiers
- Preferred name
- Bephenium
- IUPAC
- benzyl-dimethyl-(2-phenoxyethyl)azanium
- English name
- benzyldimethyl(2-phenoxyethyl)ammonium
- Molecular formula
- C17H22NO+
- Molecular weight
- 256.36268
Names & synonyms
BEPHENIUMBephenumBenzyldimethyl(2-phenoxyethyl)ammoniumHSDB 3207Ammonium, benzyldimethyl(2-phenoxyethyl)-EINECS 230-546-7UNII-PXO9B4983IBRN 4143098PXO9B4983IBenzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-BEPHENIUM [HSDB]N,N-Dimethyl-N-(2-phenoxyethyl)-benzenemethanaminium
Show more names
N,N-Dimethyl-N-(2-phenoxyethyl)benzenemethanaminiumBenzenemethanaminium,N,N-dimethyl-N-(2-phenoxyethyl)-
DTXSID3022661benzyldimethyl(2-phenoxyethyl)azaniumRefChem:119025DTXCID6026617181-73-9benzyl-dimethyl-(2-phenoxyethyl)azaniumbephenium-hydroxynaphthoateOprea1_022605
Database identifiers
- CAS
7181-73-9- PubChem CID
- 19667
- DTXSID
DTXSID3022661- ChEMBL
CHEMBL1788404- ChEBI
CHEBI:135055- UNII
- PXO9B4983I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 1
- Complexity
- 240
Experimental & physicochemical properties
Melting Point
MP: 170-171 °C /HYDROXYNAPHTHOATE/
MP: 144-146 °C /PAMOATE SALT/
MP: 135-136 °C /CHLORIDE SALT/
MP: 144.5-146 °C /BROMIDE SALT/
MP: 146-147 °C /IODIDE SALT/
Stability/Shelf LifeSTABLE IN LIGHT & IN AIR /HYDROXYNAPHTHOATE SALT/
Collision Cross Section162.3 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Other Experimental Properties
ODORLESS; BITTER TASTE /HYDROXYNAPHTHOATE SALT/
CRYSTALS /HYDROXYNAPHTHOATE SALT/
PALE YELLOW SOLID FROM WATER /PAMOATE DIHYDRATE/
CRYSTALS FROM ACETONE /CHLORIDE SALT/
For more Other Experimental Properties (Complete) data for BEPHENIUM (7 total), please visit the HSDB record page.
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- FDA UNII
- 9 B4983I · PXO9B4983I
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Human Toxicity ExcerptsBECAUSE OF ITS BITTER TASTE, DRUG MAY PROVOKE NAUSEA & VOMITING... OCCASIONALLY IT MAY CAUSE MILD & TEMPORARY LOOSENESS OF STOOL. /HYDROXYNAPHTHOATE SALT; ORAL ADMIN/
Non-Human Toxicity ExcerptsSALIVATION, VOMITING & DIARRHEA HAVE BEEN NOTED IN DOG.../GIVEN BEPHENIUM/
Safety data
- Hazardous Substances Data
- 7181-73-9(Hazardous Substances Data)
Chemistry & industry
Pharmacology
ATC CodeP - Antiparasitic products, insecticides and repellents
Absorption, Distribution and Excretion
AFTER ORAL ADMIN OF THERAPEUTIC DOSE OF BEPHENIUM HYDROXYNAPHTHOATE NOT MORE THAN 0.5% IS EXCRETED IN URINE WITHIN 24 HR. /HYDROXYNAPHTHOATE/
NOT ORDINARILY ABSORBED FROM GI TRACT, BUT IF INTESTINES ARE INFLAMED, SOME DRUG MAY BE ABSORBED...EXCRETED IN URINE. /HUMAN, ORAL/
Uses & manufacturing
Uses
MEDICATION (VET)
MEDICATION
Methods of Manufacturing
COPP, US PATENT 2,918,401 (1959 TO BURROUGHS WELLCOME); COPP GERMAN PATENT 1,117,600 (1961 TO WELLCOME FOUNDATION), CA 56, 14165I (1962). /BEPHENIUM SALTS/
1-CHLORO-2-PHENOXYETHANE IS CAUSED TO CONDENSE WITH DIMETHYLAMINE & RESULTING DIMETHYL(2-PHENOXYETHYL)AMINE IS QUATERNIZED WITH BENZYL CHLORIDE. METATHESIS WITH AQ SOLN OF SODIUM 3-HYDROXY-2-NAPHTHOATE YIELDS DESIRED COMPD. US PATENT 2,918,401. /HYDROXYNAPHTHOATE SALT/
Formulations/PreparationsBEPHENIUM HYDROXYNAPHTHOATE, USP (ALCOPARA), IS AVAILABLE IN OFFICIAL SINGLE-DOSE SACHETS OF 5 G, CONTAINING EQUIVALENT OF 2.5 G OF BEPHENIUM BASE.
Upstream & downstream products
Upstream raw materials
Suppliers
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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