2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride

• ChemBase ID: 110014
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: Cl.CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC.Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: adiphenine hydrochloride
• Synonyms: α-Phenylbenzeneacetic acid 2-[diethylamino]ethyl ester; ADIPHENINE HYDROCHLORIDE; Diphenylacetic acid 2-(diethylamino)ethyl ester; Adiphenine hydrochloride; α-Phenylbenzeneacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; Diphenylacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2-Diethylaminoethyl Diphenylacetate Hydrochloride; Adifenin Hydrochloride; Adiphen Hydrochloride; Difacil Hydrochloride; Diphacil Hydrochloride; NSC 129224; Patrovina; Paxil; Sentiv; Spasmolytin; Spasmolytin Hydrochloride; Spasnil; Trasentin Hydrochloride; Trasentine Hydrochloride; Vegantin; β-Diethylaminoethyl Diphenylacetate Hydrochloride; Adiphenine HCl; 二苯乙酸 2-(二乙胺基)乙酯; 解痉素 盐酸盐

Database IDs

• CAS Number: 50-42-0
• EC Number: 200-036-9
• MDL Number: MFCD00050508
• PubChem SID: 162095540; 24890795
• PubChem CID: 5763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98554623
• LogD (pH = 7.4): 2.597116
• Log P: 4.165939
• Molar Refractivity: 94.3205 cm^3
• Polarizability: 36.974365 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AH2625000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: HCl
• Empirical Formula (Hill Notation): C20H25NO2 · HCl

DETAILS

MP Biomedicals - 05213386

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A291580

Adiphenine is an anticholinergic. Adiphenine is used as an antispasmodic.

REFERENCES

• Jordan, D., et al.: Eur. J. Pharmacol., 41, 53 (1977)
• Michelot, J., et al.: Xenobiotica, 11, 123 (1977)