Basic information
- CAS
13473-38-6- Standard SMILES
CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1- InChIKey
WPUKUEMZZRVAKZ-UHFFFAOYSA-N- Molecular formula
- C22H28NO3+
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.20691876
Overview
2-hydroxy-2,2-diphenylacetic acid (1-ethyl-1-methyl-3-piperidin-1-iumyl) ester is a diarylmethane.
Names & identifiers
- Preferred name
- Pipenzolate
- IUPAC
- (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
- English name
- 1-ethyl-1-methyl-3-(oxidodiphenylacetoxy)piperidinium
- Molecular formula
- C22H27NO3
- Molecular weight
- 353.45468
Names & synonyms
pipenzolate13473-38-6Pipenzolate ionPipenzolate cationRS3K5YXV34DTXSID9048481RefChem:174382DTXCID50284551-ethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)-1-methylpiperidin-1-ium236-748-11-Ethyl-1-methyl-3-(oxidodiphenylacetoxy)piperidinium(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Show more names
WPUKUEMZZRVAKZ-UHFFFAOYSA-NPipenzolate DISCONTINUED, offer P4798531-Ethyl-3-[(hydroxydiphenylacetyl)oxy]-1-methylpiperidinium
PipenzolonumEINECS 236-748-1UNII-RS3K5YXV34BRN 1506094Spectrum_001304Prestwick0_000760Prestwick1_000760Prestwick2_000760
Database identifiers
- CAS
13473-38-6- PubChem CID
- 4832
- DTXSID
DTXSID9048481- ChEMBL
CHEMBL1619528
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 450
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section182.41 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- FDA UNII
- 3 K5YXV34 · RS3K5YXV34
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - Piperidinium, 1-ethyl-3-[(hydroxydiphenylacetyl)oxy]-1-methyl-: Environment tier I assessment
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Uses & manufacturing
Use ClassificationPharmaceuticals
Suppliers3 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Musechem+1-800-259-7612 · [email protected]
Baoji Guokang Healthchem Co., Ltd.+86-0917-3909592 +86-13892490616 · [email protected]
Additional notes
DefinitionChEBI: 2-hydroxy-2,2-diphenylacetic acid (1-ethyl-1-methyl-3-piperidin-1-iumyl) ester is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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