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53-89-4

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Basic Information
CAS No.: 53-89-4
Name: benzpiperylone
Molecular Structure:
Molecular Structure of 53-89-4 (benzpiperylone)
Formula: C22H25 N3 O
Molecular Weight: 347.46
Synonyms: 3-Pyrazolin-5-one,4-benzyl-1-(1-methyl-4-piperidyl)-3-phenyl- (6CI,7CI,8CI);1-(N-Methyl-4-piperidyl)-3-phenyl-4-benzyl-3-pyrazolin-5-one; Benzometan;Benzpiperylon; Benzpiperylone; Humedil; KB 95; NSC 73254; PPBP; Reublonil;Telon
Density: 1.176g/cm3
Melting Point: 182°C (rough estimate)
Boiling Point: 500.5°C at 760 mmHg
Flash Point: 256.5°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 41.03000
LogP: 3.63880
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    benzpiperylone

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Chemistry

Molecule structure of Benzometan (CAS NO.53-89-4):

IUPAC Name: 4-benzyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one 
Molecular Weight: 347.4534 g/mol
Molecular Formula: C22H25N3O 
Density: 1.176 g/cm3 
Boiling Point: 500.5 °C at 760 mmHg 
Flash Point: 256.5 °C
Index of Refraction: 1.618
Molar Refractivity: 103.46 cm3
Molar Volume: 295.2 cm3
Polarizability: 41.01×10-24 cm3
Surface Tension: 49.5 dyne/cm 
Enthalpy of Vaporization: 76.91 kJ/mol
Vapour Pressure: 3.78E-10 mmHg at 25 °C
XLogP3-AA: 4.1
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 347.199762
MonoIsotopic Mass: 347.199762
Topological Polar Surface Area: 35.6
Heavy Atom Count: 26
Complexity: 524
Canonical SMILES: CN1CCC(CC1)N2C(=O)C(=C(N2)C3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3
InChIKey: KMGARVOVYXNAOF-UHFFFAOYSA-N
EINECS: 200-187-0

Toxicity Data With Reference

1.    

orl-rat LD50:2700 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
2.    

ivn-rat LD50:160 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
3.    

orl-mus LD50:1880 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
4.    

scu-mus LD50:615 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
5.    

ivn-mus LD50:160 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
6.    

orl-rbt LD50:1700 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.
7.    

ivn-rbt LD50:83 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 102 (1963),602.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Benzometan (CAS NO.53-89-4) is also called 1-(N-Metil-piperidil-4')-3-fenil-4-benzil-pirazolone-5 ; 1-(N-Metil-piperidil-4')-3-fenil-4-benzil-pirazolone-5 [Italian] ; 4-Benzyl-1-(1-methyl-4-piperidyl)-3-phenyl-3-pyrazolin-5-one ; 5-24-04-00398 (Beilstein Handbook Reference) ; BRN 0339239 ; Benzopiperilone ; Benzopiperilone [Italian] ; Benzpiperilona ; Benzpiperilona [INN-Spanish] ; Benzpiperilone ; Benzpiperylon ; Benzpiperylone ; Benzpiperylonum ; Benzpiperylonum [INN-Latin] ; Humedil ; KB 95 ; NSC 73254 ; PPBP ; Reubenil ; Reublonil ; Telon ; UNII-7NHY63BKIV . Benzometan (CAS NO.53-89-4) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.