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CAS No.: | 54-36-4 |
---|---|
Name: | METYRAPONE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C14H14 N2 O |
Molecular Weight: | 226.278 |
Synonyms: | 1-Propanone,2-methyl-1,2-di-3-pyridyl- (6CI,8CI); 1,2-Bis(3-pyridyl)-2-methyl-1-propanone;2-Methyl-1,2-bis(3-pyridyl)-1-propanone; 2-Methyl-1,2-di(b-pyridyl)-1-propanone;2-Methyl-1,2-di-3-pyridyl-1-propanone; Mepyrapone; Methapyrapone;Methbipyranone; Methopirapone; Methopyrapone; Methopyrinine; Methopyrone;Metopiron; Metopirone; Metopyrone; Metroprione; Metyrapon; Metyrapone; NSC25265; Su 4885 |
EINECS: | 200-206-2 |
Density: | 1.12g/cm3 |
Melting Point: |
52-55 °C(lit.) |
Boiling Point: | 384.4°Cat760mmHg |
Flash Point: | 189.3°C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
PSA: | 42.85000 |
LogP: | 2.63710 |
A
metyrapone
B
3,3-di-pyridin-3-yl-butan-2-one
C
3,3'-(1,2-bis-methylene-ethane-1,2-diyl)-bis-pyridine
Conditions | Yield |
---|---|
With sulfuric acid for 70h; Further byproducts given; | A 22% B 38% C 13% D 14% |
2,3-di-3-pyridyl-2,3-butanediol
A
metyrapone
B
3,3-di-pyridin-3-yl-butan-2-one
Conditions | Yield |
---|---|
With sulfuric acid |
A
metyrapone
B
3,3-di-pyridin-3-yl-butan-2-one
Conditions | Yield |
---|---|
With sulfuric acid at 23℃; Product distribution; Further Variations:; Reagents; |
A
metyrapone
B
3,3'-(1,2-bis-methylene-ethane-1,2-diyl)-bis-pyridine
Conditions | Yield |
---|---|
With sulfuric acid at 23℃; Product distribution; Further Variations:; Reagents; Temperatures; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: isopropyl alcohol; acetic acid / Einwirkung von UV-Licht 2: concentrated H2SO4 View Scheme |
Conditions | Yield |
---|---|
With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate In tetrahydrofuran for 3.5h; Inert atmosphere; Reflux; |
acetonitrile
A
metyrapone
B
bis(acetonitrile)bis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
Conditions | Yield |
---|---|
for 1h; Kinetics; Time; UV-irradiation; |
Conditions | Yield |
---|---|
for 0.0166667h; Kinetics; Time; UV-irradiation; |
metyrapone
Metyrapol
Conditions | Yield |
---|---|
With sodium tetrahydroborate Reduction; | 100% |
With sodium tetrahydroborate In methanol Reduction; | |
With human liver dihydrodiol dehydrogenase 4; NADPH In phosphate buffer at 25℃; pH=6.0; Enzyme kinetics; Further Variations:; Reagents; |
metyrapone
Conditions | Yield |
---|---|
With (R)-3,3'-bis(2,4,6-triisopropylphenyl)binol phosphoric acid; [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate In 1,4-dioxane for 14h; Minisci Aromatic Substitution; Irradiation; enantioselective reaction; | 70% |
Product Name: Metyrapone (CAS NO.54-36-4)
Molecular Formula: C14H14N2O
Molecular Weight: 226.27g/mol
Mol File: 54-36-4.mol
Einecs: 200-206-2
Melting Point: 52-55 °C(lit.)
Boiling point: 384.4 °C at 760 mmHg
Flash Point: 189.3 °C
Density: 1.12 g/cm3
Surface Tension: 45.4 dyne/cm
Enthalpy of Vaporization: 63.3 kJ/mol
Vapour Pressure: 4.11E-06 mmHg at 25°C
XLogP3-AA: 2
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Metyrapone (CAS NO.54-36-4):
IUPAC Name: 2-methyl-1,2-dipyridin-3-ylpropan-1-one
Canonical SMILES: CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2
InChI: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Product Categories: Cytochrome P450 isozyme
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 531mg/kg (531mg/kg) | Cesko-Slovenska Farmacie. Vol. 26, Pg. 140, 1977. | |
mouse | LDLo | intraperitoneal | 300mg/kg (300mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 146, Pg. 395, 1964. | |
rat | LD50 | oral | 521mg/kg (521mg/kg) | Drugs in Japan Vol. 6, Pg. 827, 1982. |
Poison by intraperitoneal route. Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Safety Information of Metyrapone (CAS NO.54-36-4):
Hazard Codes: Xn
Risk Statements: 22-36/37/38
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 26
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
Metyrapone ,its CAS NO. is 54-36-4,the synonyms is 1,2-Di-3-pyridyl-2-methyl-1-propanone ; 1-Propanone, 1,2-di-3-pyridyl-2-methyl- ; 1-Propanone, 2-methyl-1,2-di-3-pyridinyl- ; 2-Methyl-1,2-bis(3-pyridyl)-1-propanone ; 2-Methyl-1,2-di-3-pyridyl-1-propanone ; EINECS 200-206-2 ; HSDB 2500 ; Methapyrapone ; Metyraponum ; NSC 25265 ; UNII-ZS9KD92H6V .