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| CAS No.: | 318-98-9 |
|---|---|
| Name: | Propranolol hydrochloride |
| Molecular Structure: | |
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|
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| 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 |
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| 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% |
| 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% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 16h; Heating; | 77% |
- 318-98-9
Inderal
| 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; |
| Conditions | Yield |
|---|---|
| In d(4)-methanol; water-d2 Equilibrium constant; |
| 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 |
| 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 |
| Conditions | Yield |
|---|---|
| In chloroform for 2h; Heating; | 97% |
| 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 | 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 %.
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 |