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CAS No.: | 5987-82-6 |
---|---|
Name: | Oxybuprocaine hydrochloride |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C17H29ClN2O3 |
Molecular Weight: | 344.882 |
Synonyms: | Prestwick_896;Oxybuprocaine hydrochloride;Dorsacaine (TN);2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-azanium chloride;2-diethylaminoethyl 4-amino-3-butoxy-benzoate hydrochloride;Conjucaine;Benzoic acid,4-amino-3-butoxy-,2-(diethylamino) ethyl ester,monohydrochloride;Dorsacaine;Novesine;Oxybuprocaine hydrochloride (JP14);Benoxinate hydrochloride (USP); |
EINECS: | 227-808-8 |
Melting Point: | 158 - 162oC |
Boiling Point: | 446.9 °C at 760 mmHg |
Flash Point: | 224.1 °C |
Appearance: | White crystalline powder |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 22-26-36 |
PSA: | 64.79000 |
LogP: | 4.32950 |
oxybuprocaine hydrochloride
Conditions | Yield |
---|---|
With iron(III) chloride; pyrographite; hydrazine hydrate In ethanol for 5h; Reflux; | 82.5% |
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 14 h / 80 °C 2.1: sodium hydroxide / 1 h / 60 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 20 °C 3.2: 6 h / 40 °C 4.1: pyrographite; hydrazine hydrate; iron(III) chloride / ethanol / 5 h / Reflux View Scheme |
oxybuprocaine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium hydroxide / 1 h / 60 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 6 h / 40 °C 3.1: pyrographite; hydrazine hydrate; iron(III) chloride / ethanol / 5 h / Reflux View Scheme |
Conditions | Yield |
---|---|
In ethanol at 20℃; | 100% |
In ethanol at 20℃; | 97% |
Conditions | Yield |
---|---|
In ethanol at 20℃; | 100% |
In ethanol at 20℃; | 98% |
oxybuprocaine hydrochloride
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 0.5h; | 90% |
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The CAS registry number of Oxybuprocaine hydrochloride is 5987-82-6. The IUPAC name is 2-[(4-amino-3-butoxybenzoyl)oxy]-N,N-diethylethanaminium chloride. Its EINECS registry number is 227-808-8. In addition, the molecular formula is C17H29ClN2O3 and the molecular weight is 344.88. It should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 12.36; (7)ACD/KOC (pH 5.5): 3.95; (8)ACD/KOC (pH 7.4): 65.54; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 38.77 Å2 ; (13)Flash Point: 224.1 °C; (14)Enthalpy of Vaporization: 70.51 kJ/mol; (15)Boiling Point: 446.9 °C at 760 mmHg; (16)Vapour Pressure: 3.51E-08 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust and should wear suitable protective clothing during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C(OCC[NH+](CC)CC)c1cc(OCCCC)c(cc1)N
(2)InChI: InChI=1/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
(3)InChIKey: PRGUDWLMFLCODA-UHFFFAOYAC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | intravenous | 4200ug/kg (4.2mg/kg) | Drugs in Japan Vol. -, Pg. 232, 1990. | |
guinea pig | LD50 | subcutaneous | 21mg/kg (21mg/kg) | Drugs in Japan Vol. -, Pg. 232, 1990. | |
mouse | LD50 | intravenous | > 6800ug/kg (6.8mg/kg) | Drugs in Japan Vol. -, Pg. 232, 1990. | |
mouse | LD50 | subcutaneous | 42500ug/kg (42.5mg/kg) | Drugs in Japan Vol. 6, Pg. 154, 1982. | |
rabbit | LD50 | subcutaneous | 30mg/kg (30mg/kg) | Drugs in Japan Vol. -, Pg. 232, 1990. | |
rabbit | LD50 | unreported | 5600ug/kg (5.6mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1957, 1974. | |
rat | LD50 | intravenous | > 5600ug/kg (5.6mg/kg) | Drugs in Japan Vol. -, Pg. 232, 1990. | |
rat | LD50 | subcutaneous | 60mg/kg (60mg/kg) | Drugs in Japan Vol. 6, Pg. 154, 1982. |