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DOT Classification: 3; Label: Flammable Liquid
The Ketobemidone, with the CAS registry number 469-79-4 and EINECS registry number 207-421-0, has the systematic name and IUPAC name of 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one. The molecular formula of this chemical is C15H21NO2. What's more, it is a powerful opioid analgesic, and used for all types of severe pain, such as postoperative, cancer, kidney stones and fractures.
The physical properties of Ketobemidone are as following:
(1)ACD/LogP: 0.804; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): 0.40; (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):25.69; (9)#H bond acceptors:3; (10)#H bond donors:1; (11)#Freely Rotating Bonds:4; (12)Index of Refraction:1.544; (13) Molar Refractivity:71.402 cm3; (14)Molar Volume:226.31 cm3; (15)Polarizability:28.306 10-24cm3; (16)Surface Tension:42.4739990234375 dyne/cm; (17)Density:1.093 g/cm3; (18)Flash Point:190.441 °C; (19)Enthalpy of Vaporization:66.591 kJ/mol; (20)Boiling Point:391.283 °C at 760 mmHg; (21)Vapour Pressure:0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(C2(c1cccc(O)c1)CCN(C)CC2)CC;
(2)Std. InChI:InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3;
(3)Std. InChIKey:ALFGKMXHOUSVAD-UHFFFAOYSA-N.
The toxicity data of Ketobemidone is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 14mg/kg (14mg/kg) | Science. Vol. 104, Pg. 587, 1946. | |
rat | LD50 | intravenous | 10mg/kg (10mg/kg) | British Journal of Pharmacology and Chemotherapy. Vol. 7, Pg. 196, 1952. |