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Nefazodone hydrochloride

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Name

Nefazodone hydrochloride

EINECS N/A
CAS No. 82752-99-6 Density N/A
PSA 55.53000 LogP 4.35680
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 N/A Appearance white solid
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 82752-99-6 (Nefazodone hydrochloride) Hazard Symbols N/A
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;

Article Data 1

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.

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