CID 657315
Basic information
- CAS
50-42-0- Standard SMILES
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Cl-].[H+]- InChIKey
LKPINBXAWIMZCG-UHFFFAOYSA-N- Molecular formula
- C20H26ClNO2
- Average molar mass
- 347.9 g/mol
- Monoisotopic mass
- 347.1652068
Overview
See also: Adiphenine Hydrochloride (preferred); Adiphenine (has active moiety).
Names & identifiers
- Preferred name
- CID 657315
- IUPAC
- 2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
- English name
- Adiphenine hydrochloride
- Molecular formula
- C20H25NO2.ClH
- Molecular weight
- 347.88
Names & synonyms
SCHEMBL27972992AKOS026749779ADIPHENINEsentivSpasnilAdiphenepatrovinaSpasmolytinOil Black SADIPHENINE HCLadiphenhydrochloridedifacilhydrochloride
Database identifiers
- CAS
50-42-0- PubChem CID
- 657315
Properties
Computed structural properties
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 113 · 113-114°
- Density
- 1.0555 · 1.0555 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- storage temp.
- Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Very Slightly)
- form
- Solid
- color
- White
- Merck
- 14 · 14,161
- InChI
- InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
- InChIKey
- LKPINBXAWIMZCG-UHFFFAOYSA-N
- SMILES
- C(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1.Cl
- CAS DataBase Reference
- 50 · 50-42-0(CAS DataBase Reference)
- FDA UNII
- 42 B4PDY0AV · 42B4PDY0AV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
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
- AH2625000
- hs_code
- 2922.19.7000
- Toxicity
- LD50 i.p. in mice: 0.24 g/kg (Burtner, Cusic)
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Usesradioprotectant
UsesAdiphenine hydrochloride is an anticholinergic. Adiphenine hydrochloride is used as an antispasmodic.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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