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Propranolol hydrochloride
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Name

Propranolol hydrochloride

 EINECS 206-268-7
CAS No. 318-98-9 Density N/A
PSA 41.49000 LogP 3.77040
Solubility soluble in water Melting Point 163-165 ºC (lit.)
Formula C16H21NO2.HCl Boiling Point 434.9 ºC at 760 mmHg
Molecular Weight 295.809 Flash Point 216.8 ºC
Transport Information N/A Appearance off-white to light-yellow cyrstalline solid
Safety 22 Risk Codes 22
Molecular Structure Molecular Structure of 318-98-9 (Propranolol hydrochloride) Hazard Symbols HarmfulXn,IrritantXi
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;

Article Data 16

Propranolol hydrochloride Synthetic route

90-15-3

α-naphthol

75-31-0

isopropylamine

3132-64-7

1,2-Epoxy-3-bromopropane

318-98-9

Inderal

Conditions
ConditionsYield
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%
525-66-6

propranolol

318-98-9

Inderal

Conditions
ConditionsYield
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; water79.7%
2461-42-9

3-(1-naphthyloxy)-1,2-epoxypropane

75-31-0

isopropylamine

318-98-9

Inderal

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

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

318-98-9

Inderal

Conditions
ConditionsYield
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
ConditionsYield
In d(4)-methanol; water-d2 Equilibrium constant;
90-15-3

α-naphthol

318-98-9

Inderal

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In chloroform for 2h; Heating;97%
318-98-9

Inderal

75-36-5

acetyl chloride

4290-58-8

O-acetylpropranolol hydrochloride

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

Propranolol hydrochloride 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

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