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Drofenine hydrochloride

Drofenine hydrochloride structure

CAS No:
548-66-3
Formula:
C20H31NO2.ClH
Chemical Name:
Drofenine hydrochloride
Synonyms:
Benzeneacetic acid,α-cyclohexyl-,2-(diethylamino)ethyl ester,hydrochloride (1:1);Cyclohexaneacetic acid,α-phenyl-,2-(diethylamino)ethyl ester hydrochloride;Benzeneacetic acid,α-cyclohexyl-,2-(diethylamino)ethyl ester,hydrochloride;IT 19;Cycloadiphenine hydrochloride;Cyclospasmol [Tempelhof];Cycloadiphenine;2-(Diethylamino)ethyl α-cyclohexylbenzeneacetate hydrochloride;Cyclovegantine;Hexahydroadiphenine hydrochloride;Adiphenine H hydrochloride;Trasentine A;Trasentin H;Drofenine hydrochloride;NSC 42559;2-(Diethylamino)ethyl 2-cyclohexyl-2-phenylacetate hydrochloride
Categories:
Analytical Chemistry > Standard

Description

Drofenine hydrochloride is a potent competitive inhibitor of BChE, and the ki values of Drofenine is calculated to be 3 uM.IC50 value: 3 uM (ki)Target: BChEBenactyzine is widely used anticholinergic drugs, acts on smooth muscle to stop muscle spasms.

Drofenine hydrochloride Basic Attributes

Molecular Weight：

353.93

Exact Mass：

353.21200

EC Number：

208-954-1

UNII：

8DHV447E9Z|BT75TGU6AZ

NSC Number：

757809|42559

DSSTox ID：

DTXSID3045859

Characteristics

PSA：

29.54000

XLogP3：

5.03750

Melting Point：

145-147 °C

Boiling Point：

417.4ºC at 760mmHg

Flash Point：

124.6ºC

Water Solubility：

>53.1 [ug/mL]

Storage Conditions：

2-8°C

Toxicity：

LD50 i.v. in mice: 65.6 mg/kg (Fleisch)

Collision Cross Section：

180.4 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

RTECS Number：

GU6825000

Precautionary statement(s)：

P261, P264, P270, P271, P273, P301+P312, P304+P312, P304+P340, P312, P330, P391, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P301+P312, P304+P312, P304+P340, P312, P330, P391, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

cycloadiphenine

Drofenine hydrochloride Use and Manufacturing

Spasmolytic

Computed Properties

Molecular Weight:353.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:9
Exact Mass:353.2121570
Monoisotopic Mass:353.2121570
Topological Polar Surface Area:29.5
Heavy Atom Count:24
Complexity:329
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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