2-Benzhydryloxyethyl(dimethyl)azanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate
Basic information
- CAS
88637-37-0- Standard SMILES
C[NH+](C)CCOC(c1ccccc1)c1ccccc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O- InChIKey
SPCKHVPPRJWQRZ-UHFFFAOYSA-N- Molecular formula
- C23H29NO8
- Average molar mass
- 447.5 g/mol
- Monoisotopic mass
- 447.18931688
Overview
See also: Diphenhydramine Citrate (preferred); Diphenhydramine (has active moiety); Diphenhydramine Hydrochloride (related) ... View More ...
Names & identifiers
- Preferred name
- 2-Benzhydryloxyethyl(dimethyl)azanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate
- IUPAC
- 2-benzhydryloxyethyl(dimethyl)azanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate
- English name
- Diphenhydramine citrate
- Molecular formula
- C23H29NO8
- Molecular weight
- 447.48
Names & synonyms
Benzhydramine citrateDIPHENHYDRAMINE CITRATEDiphenhydramine Impurity 18Diphenhydramine Citrate (200 mg)Diphenhydramine citrate USP/EP/BPDiphenhydramine Citrate (1217909)Diphenhydramine Citrate (125 mg)2-(benzhydryloxy)-N,N-diMethylethanaMine 2-hydroxypropane-1,2,3-tricarboxylate2-benzhydryloxy-N,N-dimethylethanamine,2-hydroxypropane-1,2,3-tricarboxylic acid[2-(diphenylmethoxy)ethyl]dimethylammonium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate
Database identifiers
- CAS
88637-37-0- PubChem CID
- 175667581
Properties
Computed structural properties
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Melting point
- 148 · 148-150°C
- storage temp.
- Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- color
- White
- Major Application
- pharmaceutical
- InChIKey
- SPCKHVPPRJWQRZ-UHFFFAOYSA-N
- SMILES
- N(CCOC(c2ccccc2)c1ccccc1)(C)C.OC(CC(=O)O)(CC(=O)O)C(=O)O
- FDA 21 CFR
- 338.1 · 338.10; 341.12; 341.14
- FDA UNII
- 4 OD433S209 · 4OD433S209
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- WGK Germany
- 3 · 3
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
- hs_code
- 2922190900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesAntihistaminic.
UsesDiphenhydramine is a H1-histamine receptor antagonist. Diphenhydramine is categorized as an antihistaminic; sedative, hypnotic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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