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CAS No.: | 127-35-5 |
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Name: | phenazocine |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C22H27NO |
Molecular Weight: | 321.462 |
Synonyms: | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-phenethyl)-2,6-methano-3-benzazocin-8-ol; |
EINECS: | 204-835-3 |
Density: | 1.097 g/cm3 |
Boiling Point: | 461 °C at 760 mmHg |
Flash Point: | 220.5 °C |
PSA: | 23.47000 |
LogP: | 4.09700 |
The 2,6-Methano-3-benzazocin-8-ol,1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-phenylethyl)-, with the CAS registry number of 127-35-5, is also known as 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-phenethyl)-2,6-methano-3-benzazocin-8-ol. Its EINECS registry number is 204-835-3. Its molecular formula is C22H27NO and molecular weight is 321.4559. What's more, its systematic name is 6,11-Dimethyl-3-(2-phenylethyl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol. This chemical's classification codes are Analgesics; Analgesics, opioid; Central Nervous System Agents. It is an opioid analgesic with actions and uses similar to Morphine.
Physical properties about the 2,6-Methano-3-benzazocin-8-ol,1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-phenylethyl)- are: (1)ACD/LogP: 4.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 36.21; (7)ACD/KOC (pH 5.5): 9.97; (8)ACD/KOC (pH 7.4): 130.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 98.89 cm3; (15)Molar Volume: 293 cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.097 g/cm3; (18)Flash Point: 220.5 °C; (19)Enthalpy of Vaporization: 74.94 kJ/mol; (20)Boiling Point: 461 °C at 760 mmHg; (21)Vapour Pressure: 4.05E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc4c(c1)C2(C(C(N(CC2)CCc3ccccc3)C4)C)C
(2) InChI: InChI=1/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
(3) InChIKey: ZQHYKVKNPWDQSL-UHFFFAOYAO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TDLo | intramuscular | 29ug/kg (0.029mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | New York State Journal of Medicine. Vol. 61, Pg. 83, 1961. |
mouse | LD50 | intraperitoneal | 56mg/kg (56mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 309, 1970. | |
mouse | LD50 | intravenous | 20mg/kg (20mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02061, | |
rat | LD50 | oral | 90mg/kg (90mg/kg) | Drug Development Research. Vol. 1, Pg. 1, 1981. |