CAS No.318-98-9,Propranolol hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	318-98-9
Name:	Propranolol hydrochloride
Article Data:	16

Formula:	C₁₆H₂₁NO₂^.HCl
Molecular Weight:	295.809
Synonyms:	1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride;1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride;DL-Propranolol hydrochloride;1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride;2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, hydrochloride;1-(Isopropylamino)-3-(alpha-naphthoxy)-2-propanol hydrochloride;(2-Hydroxy-3-(naphthyloxy)propyl)isopropylammonium chloride;
EINECS:	206-268-7
Melting Point:	163-165 ºC (lit.)
Boiling Point:	434.9 ºC at 760 mmHg
Flash Point:	216.8 ºC
Solubility:	soluble in water
Appearance:	off-white to light-yellow cyrstalline solid
Hazard Symbols:	Xn,Xi
Risk Codes:	22
Safety:	22
PSA:	41.49000
LogP:	3.77040

Synthetic route

: 90-15-3
α-naphthol

: 75-31-0
isopropylamine

: 3132-64-7
1,2-Epoxy-3-bromopropane

: 318-98-9
Inderal

Conditions

Conditions	Yield
Stage #1: α-naphthol; isopropylamine; 1,2-Epoxy-3-bromopropane With potassium carbonate In N,N-dimethyl-formamide; acetone at 20 - 60℃; for 8h; Stage #2: With hydrogenchloride In water at 0 - 50℃; for 2h; Temperature;	85.8%

...Expand

: 525-66-6
propranolol

: 318-98-9
Inderal

Conditions

Conditions	Yield
Stage #1: propranolol With pyrographite In ethanol for 0.5h; Reflux; Stage #2: With hydrogenchloride at 4℃; pH=2;	85.1%
With hydrogenchloride In ethanol; water	79.7%

: 2461-42-9
3-(1-naphthyloxy)-1,2-epoxypropane

: 75-31-0
isopropylamine

: 318-98-9
Inderal

Conditions

Conditions	Yield
With hydrogenchloride for 16h; Heating;	77%

: N-(1-methylethyl)-3-(1-naphthalenyloxy)-2-nitroxypropylamine hydrochloride

: 318-98-9
Inderal

Conditions

Conditions	Yield
With phosphate buffer; L-cysteine ethyl ester hydrochloride at 37℃; for 0.25h; pH=7.7; Product distribution; Further Variations:; pH-values; reaction time;

: C44H36N4O12P2(2-)*C16H21NO2*H(1+)

A: 318-98-9
Inderal

B: C44H36N4O12P2(2-)

Conditions

Conditions	Yield
In d(4)-methanol; water-d2 Equilibrium constant;

: 90-15-3
α-naphthol

: 318-98-9
Inderal

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: sodium hydroxide / 8 h / 35 °C 2.1: sodium tetrahydroborate / methanol / 2 h / 20 °C 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 4 h / 40 °C 4.1: pyrographite / ethanol / 0.5 h / Reflux 4.2: 4 °C / pH 2 View Scheme

: 2007-18-3
1-bromo-3-(1-naphthalenyloxy)-2-propanone

: 318-98-9
Inderal

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium tetrahydroborate / methanol / 2 h / 20 °C 2.1: 5,5-dimethyl-1,3-cyclohexadiene / 4 h / 40 °C 3.1: pyrographite / ethanol / 0.5 h / Reflux 3.2: 4 °C / pH 2 View Scheme

: 318-98-9
Inderal

: 2719-27-9
cyclohexanylcarbonyl chloride

: O-cyclohexanoylpropranolol hydrochloride

Conditions

Conditions	Yield
In chloroform for 2h; Heating;	97%

: 318-98-9
Inderal

: 75-36-5
acetyl chloride

: 4290-58-8
O-acetylpropranolol hydrochloride

Conditions

Conditions	Yield
In chloroform for 2h; Heating;	93%

: 3282-30-2
pivaloyl chloride

: 318-98-9
Inderal

: 94769-42-3
O-pivaloyl-1-(1-naphthyloxy)-3-isopropylaminopropan-2-ol hydrochloride

Conditions

Conditions	Yield
In chloroform for 2h; Heating;	91%
In chloroform for 15h; Heating;	60%

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Specification

The Propranolol hydrochloride, with the CAS registry number 318-98-9, is also known as DL-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride. It belongs to the product categories of Aromatic Alcohols and Diols; Intermediates & Fine Chemicals; Pharmaceuticals; API's; APIs; Amines; Aromatics. Its EINECS registry number is 206-268-7. This chemical's molecular formula is C₁₆H₂₂ClNO₂ and molecular weight is 295.8. What's more, both its IUPAC name and systematic name are the same which is called 1-Naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol hydrochloride. It is used for various functional arrhythmia, supraventricular and ventricular ectopic extrasystoles, atrial fibrillation and other arrhythmias caused by anesthesia.

Physical properties about Propranolol hydrochloride are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 17.36; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å²; (13)Flash Point: 216.8 °C; (14)Enthalpy of Vaporization: 72.84 kJ/mol; (15)Boiling Point: 434.9 °C at 760 mmHg; (16)Vapour Pressure: 2.48E-08 mmHg at 25 °C.

Preparation of Propranolol hydrochloride: this chemical can be prepared by Isopropylamine with (R)-(-)-1-Chloro-2-acetoxy-3-(1-naphthyloxy)propane. This reaction needs reagents water, NaOH at ambient temperature. The reaction time is 16 hours. The yield is 100 %.

Propranolol hydrochloride can be prepared by Isopropylamine with (R)-(-)-1-Chloro-2-acetoxy-3-(1-naphthyloxy)propane.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it may cause inflammation to the skin or other mucous membranes. It is harmful if swallowed. The gas can not be breathed.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.OC(CNC(C)C)COc2cccc1ccccc12
(2) InChI: InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
(3) InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD	oral	> 50mg/kg (50mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: FOOD INTAKE (ANIMAL)	Acta Pharmacologica et Toxicologica. Vol. 26, Pg. 343, 1968. Link to PubMed
dog	LDLo	intravenous	22811ug/kg (22.811mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 488, 1969. Link to PubMed
guinea pig	LDLo	intravenous	28100ug/kg (28.1mg/kg)		Farmaco, Edizione Pratica. Vol. 35, Pg. 49, 1980. Link to PubMed
man	LDLo	oral	34mg/kg (34mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: PULSE RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Drug Intelligence and Clinical Pharmacy. Vol. 22, Pg. 781, 1988. Link to PubMed
man	TDLo	intravenous	29ug/kg/5M-I (0.029mg/kg)	CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Annals of Emergency Medicine. Vol. 14, Pg. 1112, 1985. Link to PubMed
man	TDLo	oral	857ug/kg/3D-I (0.857mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Archives of Dermatology. Vol. 121, Pg. 1326, 1985. Link to PubMed
man	TDLo	oral	4mg/kg/1W-I (4mg/kg)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: COUGH	Drug Intelligence and Clinical Pharmacy. Vol. 16, Pg. 776, 1982. Link to PubMed
man	TDLo	oral	43mg/kg (43mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: CYANOSIS	South African Medical Journal. Vol. 67, Pg. 1062, 1985.
man	TDLo	oral	417mg/kg/1Y-I (417mg/kg)	LUNGS, THORAX, OR RESPIRATION: BRONCHIOLAR CONSTRICTION	Practitioner. Vol. 229, Pg. 663, 1985. Link to PubMed
mouse	LD50	intraperitoneal	80mg/kg (80mg/kg)		Journal of Drug Research. Vol. 16, Pg. 171, 1985.
mouse	LD50	intravenous	18mg/kg (18mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1022, 1977. Link to PubMed
mouse	LD50	oral	320mg/kg (320mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 70, 1968.
mouse	LD50	subcutaneous	208mg/kg (208mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 12(Suppl,
rabbit	LD50	intravenous	12500ug/kg (12.5mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1022, 1977. Link to PubMed
rabbit	LD50	oral	600mg/kg (600mg/kg)		Drugs in Japan Vol. 6, Pg. 733, 1982.
rat	LD50	intraperitoneal	76mg/kg (76mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: IRRITABILITY	Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 506, 1976. Link to PubMed
rat	LD50	intravenous	21mg/kg (21mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 12(Suppl,
rat	LD50	oral	466mg/kg (466mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 35, Pg. 1236, 1985. Link to PubMed
rat	LD50	subcutaneous	115mg/kg (115mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 12(Suppl,
women	LDLo	intravenous	40ug/kg (0.04mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA	Archives of Internal Medicine. Vol. 144, Pg. 173, 1984. Link to PubMed
women	LDLo	oral	64mg/kg (64mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: COMA CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	Acta Medica Scandinavica. Vol. 210, Pg. 137, 1981. Link to PubMed
women	TDLo	oral	8400ug/kg/7D- (8.4mg/kg)	PERIPHERAL NERVE AND SENSATION: SENSORY CHANGE INVOLVING PERIPHERAL NERVE BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: TOXIC PSYCHOSIS	Clinical Toxicology. Vol. 4, Pg. 357, 1971. Link to PubMed
women	TDLo	oral	22mg/kg/4W-I (22mg/kg)	BRAIN AND COVERINGS: ENCEPHALITIS BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Clinical Gastroenterology. Vol. 8, Pg. 74, 1986.
women	TDLo	oral	77mg/kg (77mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Annals of Emergency Medicine. Vol. 14, Pg. 161, 1985. Link to PubMed
women	TDLo	oral	160mg/kg (160mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA CARDIAC: OTHER CHANGES	Annals of Emergency Medicine. Vol. 16, Pg. 1381, 1987. Link to PubMed