Nefazodone hydrochloride supplier

Name
Nefazodone hydrochloride
EINECS
CAS No. 82752-99-6
Article Data1
CAS DataBase
Density
Solubility DMSO: ~11 mg/mL at 60 °C
Melting Point 186-188 °C
Formula C₂₅H₃₃Cl₂N₅O₂
Boiling Point 599.6 °C at 760 mmHg
Molecular Weight 506.475
Flash Point 316.4 °C
Transport Information
Appearance white solid
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Nefazodone hydrochloride;1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride;3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl))propyl)-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, monohydrochloride;BMY 13754;Dutonin;Nefazodone;Reseril;Serzone;
PSA 55.53000
LogP 4.35680

Nefazodone hydrochloride Specification

The IUPAC name of Nefazodone HCl is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one hydrochloride. With the CAS registry number 82752-99-6, it is also named as 1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride. The product's categories are Active Pharmaceutical Ingredients; Serotonin Receptor. It is white solid which is active in models predictive of antidepressant potential. Additionally, people should not breathe dust of this chemical and avoid contact with skin and eyes.

The other characteristics of Nefazodone HCl can be summarized as: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 8.42; (6)ACD/BCF (pH 7.4): 227.19; (7)ACD/KOC (pH 5.5): 59.83; (8)ACD/KOC (pH 7.4): 1614.88; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 51.62 Å²; (13)Flash Point: 316.4 °C; (14)Enthalpy of Vaporization: 89.26 kJ/mol; (15)Boiling Point: 599.6 °C at 760 mmHg; (16)Vapour Pressure: 2.46E-14 mmHg at 25°C; (17)Rotatable Bond Count: 10; (18)Exact Mass: 505.201131; (19)MonoIsotopic Mass: 505.201131; (20)Topological Polar Surface Area: 51.6; (21)Heavy Atom Count: 34; (22)Complexity: 649

People can use the following data to convert to the molecule structure.
1. Canonical SMILES: CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl.Cl
2. InChI: InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
3. InChIKey: DYCKFEBIOUQECE-UHFFFAOYSA-N

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
women	TDLo	oral	1333ug/kg (1.333mg/kg)	BEHAVIORAL: ATAXIA	Veterinary and Human Toxicology. Vol. 41, Pg. 321, 1999.

Product Name

Nefazodone hydrochloride

Nefazodone hydrochloride Specification

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