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| CAS No.: | 5875-06-9 |
|---|---|
| Name: | Proparacaine hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C16H27ClN2O3 |
| Molecular Weight: | 330.855 |
| Synonyms: | Benzoicacid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride(8CI,9CI);2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride;2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate monohydrochloride;Chibro-keracaine;Fluoracaine;Ophthain;Ophthaine hydrochloride;Ophthetic; |
| EINECS: | 227-541-7 |
| Melting Point: | 182.0-183.3° |
| Boiling Point: | 434.4 °C at 760 mmHg |
| Flash Point: | 216.5 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36-43 |
| Safety: | 26-36 |
| PSA: | 64.79000 |
| LogP: | 3.93940 |
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- 5875-06-9
proparacaine hydrochloride
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calix[6]arene-p-hexasulfonic acid
| Conditions | Yield |
|---|---|
| In water at 24.84℃; for 1h; |
| Conditions | Yield |
|---|---|
| In water at 24.84℃; for 1h; |
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Specification
The Proparacaine hydrochloride, with the CAS registry number 5875-06-9, is also known as 2-[(3-Amino-4-propoxybenzoyl)oxy]-N,N-diethylethanaminium chloride. It belongs to the classification codes of Anesthetic [topical, ophthalmic]; Drug / Therapeutic Agent. Its EINECS registry number is 227-541-7. This chemical's molecular formula is C16H27ClN2O3 and molecular weight is 330.85. What's more, its IUPAC name is called 2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride.
Physical properties about Proparacaine hydrochloride are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.27; (7)ACD/KOC (pH 5.5): 1.53; (8)ACD/KOC (pH 7.4): 25.13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 216.5 °C; (14)Enthalpy of Vaporization: 69.05 kJ/mol; (15)Boiling Point: 434.4 °C at 760 mmHg; (16)Vapour Pressure: 9.5E-08 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes and may cause sensitisation by skin contact. Therefor, you should wear suitable protective clothing. In case of contacting with eyes, you should 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)c1ccc(OCCC)c(c1)N
(2) InChI: InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
(3) InChIKey: BFUUJUGQJUTPAF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 3371ug/kg (3.371mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 123, Pg. 269, 1958. |
| mouse | LD50 | subcutaneous | 64mg/kg (64mg/kg) | Annales Pharmaceutiques Francaises. Vol. 40, Pg. 133, 1982. |