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| CAS No.: | 23930-19-0 |
|---|---|
| Name: | ALFAXALONE |
| Molecular Structure: | |
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| Formula: | C21H32O3 |
| Molecular Weight: | 332.483 |
| Synonyms: | 5a-Pregnane-11,20-dione, 3a-hydroxy- (8CI);3a-Hydroxy-5a-pregnane-11,20-dione;5a-Alphaxalone;5a-Pregnan-3a-ol-11,20-dione;5a-Pregnane-3a-ol-11,20-dione;Alfaxalone;Alphaxalone;GR 2/234;Pregnane-11,20-dione, 3-hydroxy-, (3α,5α)-;(3a,5a)-3-Hydroxypregnane-11,20-dione;(3α,5α)-3-Hydroxypregnane-11,20-dione;Pregnane-11,20-dione, 3-hydroxy-, (3α,5α)-;(3α,5α)-3-hydroxypregnane-11,20-dione; |
| Density: | 1.112 g/cm3 |
| Melting Point: | 172-174° |
| Boiling Point: | 468.1 °C at 760 mmHg |
| Flash Point: | 251 °C |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 22 |
| Safety: | 22-36 |
| Transport Information: | UN 2811 |
| PSA: | 54.37000 |
| LogP: | 3.77420 |
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Specification
The Alfaxalone with CAS registry number of 23930-19-0 is also called Pregnane-11,20-dione, 3-hydroxy-,(3α,5α)-. The IUPAC name is (3α,5α)-3-hydroxypregnane-11,20-dione. In addition, the formula is C21H32O3 and the molecular weight is 332.47698. It is a kind of white powder. And it is a neurosteroid general anaesthetic. It is one of the constituents of althesin. What's more, it is used in veterinary practice under the tradename Alfaxan.
Physical properties about Alfaxalone are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.73; (6)ACD/BCF (pH 7.4): 74.73; (7)ACD/KOC (pH 5.5): 763.22; (8)ACD/KOC (pH 7.4): 763.22; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 92.7 cm3; (15)Molar Volume: 298.8 cm3; (16)Polarizability: 36.74 ×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 251 °C; (20)Enthalpy of Vaporization: 84.19 kJ/mol; (21)Boiling Point: 468.1 °C at 760 mmHg; (22)Vapour Pressure: 9.95E-11 mmHg at 25°C.
The primary mechanism for the anaesthetic action of alfaxalone: The primary mechanism is modulation of neuronal cell membrane chloride ion transport. It has also been shown that Alfaxalone binds to a different region of this receptor than the benzodiazipines. This chemical is metabolised rapidly in the liver.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. You should not breathe dust. And 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: O=C2[C@H]3[C@H]([C@@H]1CC[C@H](C(=O)C)[C@@]1(C)C2)CC[C@H]4C[C@H](O)CC[C@]34C
(2)InChI: InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
(3)InChIKey: DUHUCHOQIDJXAT-OLVMNOGEBO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 430mg/kg (430mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 680, 1977. | |
| mouse | LD50 | intravenous | 36900ug/kg (36.9mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC | Jitchuken Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Research Reports. Vol. 1, Pg. 119, 1975. |
| mouse | LD50 | oral | 880mg/kg (880mg/kg) | Yakkyoku. Pharmacy. Vol. 28, Pg. 1337, 1977. | |
| mouse | LD50 | subcutaneous | 5220mg/kg (5220mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 680, 1977. | |
| rabbit | LD50 | intravenous | 9360ug/kg (9.36mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 680, 1977. | |
| rat | LD50 | intraperitoneal | 116mg/kg (116mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 680, 1977. | |
| rat | LD50 | intravenous | 19400ug/kg (19.4mg/kg) | Yakkyoku. Pharmacy. Vol. 28, Pg. 1337, 1977. | |
| rat | LD50 | oral | 297mg/kg (297mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 680, 1977. | |
| rat | LD50 | subcutaneous | > 2200mg/kg (2200mg/kg) | Yakkyoku. Pharmacy. Vol. 28, Pg. 1337, 1977. |