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Pentoxyverine citrate (23142-01-0)

Identification
Name:Pentoxyverine citrate
Synonyms:Astomatop (TN);Astomatop;2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid;Prestwick_748;Toclase;Cyclopentanecarboxylic acid,1-phenyl-,2-[2-(diethylamino)ethoxy]- ethyl ester,2-hydroxy-1,2,3-propanetricarboxylate (1:1);Pentoxyverine citrate (JP14);Sedotussin;Carbetapentane citrate;Caretapentane citrate;
CAS:23142-01-0
EINECS: 245-449-5
Molecular Formula: C20H31NO3.C6H8O7
Molecular Weight: 525.58856
InChI: InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Molecular Structure: (C20H31NO3.C6H8O7) Astomatop (TN);Astomatop;2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxy...
Properties
Flash Point: 217.2°C
Boiling Point: 435.5°Cat760mmHg
Density:g/cm3
Water Solubility:H2O: soluble
Solubility:H2O: soluble
Appearance:White to off-white solid
Specification:

The Pentoxyverine citrate, its cas register number is . It also can be called as Diethyl[2-[2-[(1-phenylcyclopentyl)formyloxy]ethoxy]ethyl]ammonium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate and the IUPAC name about this chemical is 2-(2-Diethylaminoethyloxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-Hydroxypropane-1,2,3-tricarboxylic acid. It belongs to the Sigma receptor.

Following are the chemical properties about Pentoxyverine citrate: (1)#H bond acceptors: 4; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 11; (4)Polar Surface Area: 38.77Å2; (5)Enthalpy of Vaporization: 69.18 kJ/mol; (6)Vapour Pressure: 8.73E-08 mmHg at 25°C

The Pentoxyverine citrate is a dangerous chemical, because it is harmful by inhalation, in contact with skin and if swallowed  and it irritating to eyes, respiratory system and skin. In the using process, please be more careful, you need to wear suitable protective clothing and in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Except these safety informations, there are also exist other data like WGK Germany is 3 and RTECS is GY3500000.

This chemical can be described computed from structure:
(1)Canonical SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O(2)InChI: InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
(3)InChIKey: AKJDEXBCRLOVTH-UHFFFAOYSA-N 

The most important thing about Pentoxyverine citrate is the toxicity, following is the form:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 232mg/kg (232mg/kg)   Compilation of LD50 Values of New Drugs.
mouse LD50 intraperitoneal 122mg/kg (122mg/kg)   Compilation of LD50 Values of New Drugs.
mouse LD50 intravenous 38mg/kg (38mg/kg)   Compilation of LD50 Values of New Drugs.
mouse LD50 oral 230mg/kg (230mg/kg)   Drugs in Japan Vol. 6, Pg. 186, 1982.
mouse LD50 subcutaneous 162mg/kg (162mg/kg)   Compilation of LD50 Values of New Drugs.
rat LD50 intramuscular 580mg/kg (580mg/kg)   Compilation of LD50 Values of New Drugs.
rat LD50 intraperitoneal 123mg/kg (123mg/kg)   Compilation of LD50 Values of New Drugs.
rat LD50 intravenous 34mg/kg (34mg/kg)   Compilation of LD50 Values of New Drugs.
rat LD50 oral 810mg/kg (810mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1705, 1982.
rat LD50 subcutaneous 1250mg/kg (1250mg/kg)   Compilation of LD50 Values of New Drugs.

Biological Activity: A selective ligand for the σ 1 -site.
Flash Point: 217.2°C
Safety Data
Hazard Symbols Xn:Harmful
 

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