Name: BUNITROLOL HCL
SKU: 23093-74-5

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Basic Information

Molecular Structure:
CAS No.:	23093-74-5
Name:	BUNITROLOL HCL

Formula:	C14H20 N2 O2 . Cl H
Molecular Weight:	284.786
Synonyms:	Benzonitrile,2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-, monohydrochloride (9CI);Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-,monohydrochloride, (?à)-; Benzonitrile, o-[3-(tert-butylamino)-2-hydroxypropoxy]-,monohydrochloride, (?à)- (8CI); 1-(2-Cyanophenoxy)-2-hydroxy-3-tert-butylaminopropanehydrochloride; 1-tert-Butylamino-3-(2-cyanophenoxy)-2-propanol hydrochloride;Betriol; Bunitrolol hydrochloride; Ko 1366; Ko 1366 hydrochloride; Koe 1366;Stresson; dl-o-[2-Hydroxy-3-(tert-butylamino)propoxy]benzonitrile hydrochloride
Density:	1.09g/cm³
Melting Point:	163-165°
Boiling Point:	414.2°Cat760mmHg
Flash Point:	204.3°C
Safety:	Poison by ingestion, intravenous, and intraperitoneal routes. Moderately toxic by subcutaneous route. Experimental reproductive effects. An experimental teratogen. When heated to decomposition it emits toxic fumes of NO_x, CN⁻ and HCl. See also NITRILES.
PSA:	65.28000
LogP:	2.87898

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Chemistry

IUPAC Name: tert-Butyl-[3-(2-cyanophenoxy)-2-hydroxypropyl]azanium chloride
Synonyms of Bunitrolol hydrochloride (CAS NO.23093-74-5): 1-t-Butylamino-3-(2-nitrilophenoxy)-2-propanol hydrochloride ; Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, hydrochloride ; Betrilol ; Bunitrolol HCl ; Stresson ;o-(2-Hydroxy-3-(tert-butylamino)propoxy)benzonitrile hydrochloride ; o-(3-tert-Butylamino-2-hydroxypropoxy)benzonitrile hydrochloride ; 2-(3-tert-Butylamino-2-hydroxypropoxy)benzonitrile hydrochloride ; Benzonitrile, o-(3-(tert-butylamino)-2-hydroxypropoxy)-, monohydrochloride
InChI: InChI=1/C14H20N2O2.ClH/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15;/h4-7,12,16-17H,9-10H2,1-3H3;1H
InChIKey: RJPWESHPIMRNNM-UHFFFAOYAX
Std. InChI: InChI=1S/C14H20N2O2.ClH/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15;/h4-7,12,16-17H,9-10H2,1-3H3;1H
Std. InChIKey: RJPWESHPIMRNNM-UHFFFAOYSA-N
CAS NO: 23093-74-5
Molecular Formula: C₁₄H₂₁ClN₂O₂
Molecular Weight: 284.7817
Molecular Structure :
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 7
Polar Surface Area: 42.25 Å²
Flash Point: 204.3 °C
Enthalpy of Vaporization: 70.33 kJ/mol
Boiling Point: 414.2 °C at 760 mmHg
Vapour Pressure: 1.33E-07 mmHg at 25°C

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	36mg/kg (36mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 484, 1983.
dog	LD50	oral	490mg/kg (490mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 484, 1983.
mouse	LD50	intraperitoneal	265mg/kg (265mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
mouse	LD50	oral	250mg/kg (250mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 25, 1981.
mouse	LD50	subcutaneous	542mg/kg (542mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
rabbit	LD50	intravenous	26900ug/kg (26.9mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
rabbit	LD50	oral	430mg/kg (430mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 25, 1981.
rat	LD50	intraperitoneal	222mg/kg (222mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
rat	LD50	intravenous	69mg/kg (69mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
rat	LD50	oral	639mg/kg (639mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.
rat	LD50	subcutaneous	902mg/kg (902mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 457, 1975.

Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List.

Safety Profile

Poison by ingestion, intravenous, and intraperitoneal routes. Moderately toxic by subcutaneous route. Experimental reproductive effects. An experimental teratogen. When Bunitrolol hydrochloride (CAS NO.23093-74-5) is heated to decomposition, it emits toxic fumes of NO_x, CN⁻ and HCl. See also NITRILES.