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50357-45-4

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Basic Information
CAS No.: 50357-45-4
Name: PentaMidine-d4 2HCl
Article Data: 2
Molecular Structure:
Molecular Structure of 50357-45-4 (PentaMidine-d4 2HCl)
Formula: C19H24 N4 O2 . 2 Cl H
Molecular Weight: 413.347
Synonyms: Pentamidine;
Density: g/cm3
Melting Point: 232-234°
Boiling Point: 539.4°Cat760mmHg
Flash Point: 280°C
Safety: A poison by subcutaneous and intravenous routes. When heated to decomposition it emits toxic vapors of NOx and HCl.
PSA: 118.20000
LogP: 5.28490
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Chemistry

Empirical Formula of Pentamidine dihydrochloride (CAS NO.50357-45-4): C19H26Cl2N4O2
Molecular Weight: 413.3413 
Flash Point: 280 °C
Enthalpy of Vaporization: 81.68 kJ/mol
Boiling Point: 539.4 °C at 760 mmHg
Vapour Pressure: 1.06E-11 mmHg at 25 °C
Structure of Pentamidine dihydrochloride (CAS NO.50357-45-4):
                      
IUPAC Name: [Amino-[4-[5-[4-[amino(azaniumylidene)methyl]phenoxy]pentoxy]phenyl]methylidene]azanium dichloride
Canonical SMILES: C1=CC(=CC=C1C(=[NH2+])N)OCCCCCOC2=CC=C(C=C2)C(=[NH2+])N.[Cl-].[Cl-]
InChI: InChI=1S/C19H24N4O2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;;/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H
InChIKey: HWURPQUPKQFGJI-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

scu-mus LD50:64 mg/kg

     ATMPA2    Annals of Tropical Medicine and Parasitology. 37 (1943),1.
2.    

ivn-mus LD50:28 mg/kg

     ATMPA2    Annals of Tropical Medicine and Parasitology. 37 (1943),1.

Safety Profile

A poison by subcutaneous and intravenous routes. When heated to decomposition Pentamidine dihydrochloride (CAS NO.50357-45-4) emits toxic vapors of NOx and HCl.

Specification

 Pentamidine dihydrochloride , its cas register number is 50357-45-4. It also can be called Pentamidine HCl ; 4,4'-Diamidino-1,5-diphenoxypentane dihydrochloride ; and Benzamidine, 4,4'-(pentamethylenedioxy)di-, dihydrochloride .