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

• ChemBase ID: 107407
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: Cl.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC.Cl
• InChI: InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H
• InChIKey: ZCEHOOLYWQBGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: benactyzine hydrochloride
• Synonyms: BENACTIZINE HYDROCHLORIDE; α-Hydroxy-α-phenylbenzeneacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; Benzilic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2-Diethylaminoethanol Benzilate-HCl; 2-Diethylaminoethyl Diphenylglycolate Hydrochloride; AY 5406; AY 5406-1; Actozine; Aktozin; Amisyl; Benaktin; Cafron; Cedad; Cevanol; Destendo; Suavitil; Tranquillin; Valladan; Valladon; Win 5606; Benactyzine Hydrochloride; α-Hydroxy-α-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester; 2-(Diethylamino)ethyl benzilate hydrochloride; Benactyzine; Benactyzine hydrochloride; α-羟基-α-苯基苯乙酸 2-(二乙氨基)乙酯; 2-(二乙氨基)乙基二苯乙醇酸酯 盐酸盐; 胃复康; 贝那替嗪 盐酸盐

Database IDs

• CAS Number: 57-37-4
• EC Number: 200-324-4
• MDL Number: MFCD00012624
• PubChem SID: 24891970; 162093497
• PubChem CID: 66448

CALCULATED PROPERTIES

• Acid pKa: 11.053893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2553569
• LogD (pH = 7.4): 1.8668724
• Log P: 3.4357016
• Molar Refractivity: 95.7675 cm^3
• Polarizability: 37.559242 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-178°C; 177-179 °C(lit.)

Safety Information

• RTECS: DD2800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25; R:25
• Safety Statements: 36/37/39-45; S:28-29-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: (C6H5)2C(OH)CO2CH2CH2N(C2H5)2·HCl

DETAILS

MP Biomedicals - 05203578

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B704

Packaging
10 g in glass bottle

Toronto Research Chemicals - B119600

Benactyzine is an antagonist of acetylcholine in the central and peripheral nervous system. Benactyzine is used as an antispasmodic.

REFERENCES

• Fournier, P., et al.: Therapie, 17, 1245 (1962)
• Kosmachev, A., et al.: J. Neurochem., 71, 21 (1962)
• Mayorga, J., et al.: Brain Res., 829, 180 (1962)