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| CAS No.: | 63659-19-8 |
|---|---|
| Name: | Betaxolol hydrochloride |
| Molecular Structure: | |
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| Formula: | C18H29NO3.HCl |
| Molecular Weight: | 343.894 |
| Synonyms: | 2-Propanol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-,hydrochloride (9CI);Betapress;Betoptic;Betoptima;Kerlone;SL 75212;SLD 212;Betaxolol hydrochloride; |
| EINECS: | 264-384-3 |
| Melting Point: | 116° |
| Boiling Point: | 448 °C at 760 mmHg |
| Flash Point: | 224.7 °C |
| Solubility: | soluble in water |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 50.72000 |
| LogP: | 3.58630 |
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Specification
The 2-Propanol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-,hydrochloride (1:1), with the CAS registry number 63659-19-8, is also known as Betaxolol hydrochloride. It belongs to the product categories of Cardiovascular; Adrenoceptor. Its EINECS number is 264-384-3. This chemical's molecular formula is C18H29NO3.HCl and molecular weight is 343.89. What's more, its systematic name is 1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)-2-propanol hydrochloride (1:1). Its classification codes are: (1)Anti-anginal; (2)Antihypertensive; (3)Drug / Therapeutic Agent; (4)Reproductive Effect. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is harmful if swallowed. This substance is a selective beta1 receptor blocker used in the treatment of hypertension and glaucoma. Being selective for beta1 receptors, it typically has fewer systemic side effects than non-selective beta-blockers. It also shows greater affininty for beta1 receptors than metoprolol. In addition to its effect on the heart, it reduces the pressure within the eye.
Physical properties of 2-Propanol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-,hydrochloride (1:1) are: (1)ACD/LogP: 2.687; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 9.75; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 30.93 Å2; (13)Flash Point: 224.7 °C; (14)Enthalpy of Vaporization: 74.44 kJ/mol; (15)Boiling Point: 448 °C at 760 mmHg; (16)Vapour Pressure: 8.26E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O(CCc1ccc(OCC(O)CNC(C)C)cc1)CC2CC2
(2)Std. InChI: InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H
(3)Std. InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 30mg/kg (30mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 25, Pg. 815, 1994. | |
| mouse | LD50 | intravenous | 37mg/kg (37mg/kg) | United States Patent Document. Vol. #4252984, | |
| mouse | LD50 | oral | 48mg/kg (48mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series Vol. 1, Pg. 43, 1983. |
| mouse | LD50 | subcutaneous | 332mg/kg (332mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18(Suppl, |
| rat | LD50 | intravenous | 27400ug/kg (27.4mg/kg) | BEHAVIORAL: TREMOR SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18(Suppl, |
| rat | LD50 | oral | 998mg/kg (998mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18(Suppl, | |
| rat | LD50 | oral | 998mg/kg (998mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: TREMOR | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18(Suppl, |
| rat | LD50 | subcutaneous | 389mg/kg (389mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18(Suppl, |