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Name	Metyrapone	EINECS	200-206-2
CAS No.	54-36-4	Density	1.12g/cm³
PSA	42.85000	LogP	2.63710
Solubility	N/A	Melting Point	52-55 °C(lit.)
Formula	C14H14 N2 O	Boiling Point	384.4°Cat760mmHg
Molecular Weight	226.278	Flash Point	189.3°C
Transport Information	N/A	Appearance	N/A
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 NO_x.	Risk Codes	22-36/37/38
Molecular Structure		Hazard Symbols	Xn
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	Article Data	8

Metyrapone Synthetic route

: meso-2,3-di-(3-pyridyl)-2,3-butanediol

A: 54-36-4
metyrapone

B: 33977-49-0
3,3-di-pyridin-3-yl-butan-2-one

C: 96953-46-7
3,3'-(1,2-bis-methylene-ethane-1,2-diyl)-bis-pyridine

D: (Z)-2,3-Di-pyridin-3-yl-4-sulfooxy-but-2-ene-1-sulfonic acid; compound with ammonia

Conditions

Conditions	Yield
With sulfuric acid for 70h; Further byproducts given;	A 22% B 38% C 13% D 14%

: 4989-59-7
2,3-di-3-pyridyl-2,3-butanediol

A: 54-36-4
metyrapone

B: 33977-49-0
3,3-di-pyridin-3-yl-butan-2-one

Conditions

Conditions	Yield
With sulfuric acid

: meso-2,3-di-(3-pyridyl)-2,3-butanediol

A: 54-36-4
metyrapone

B: 33977-49-0
3,3-di-pyridin-3-yl-butan-2-one

: Sulfuric acid mono-((1R,2S)-2-hydroxy-1-methyl-1,2-di-pyridin-3-yl-propyl) ester

D: Sulfuric acid mono-((1S,2R)-1-methyl-1,2-di-pyridin-3-yl-2-sulfooxy-propyl) ester

Conditions

Conditions	Yield
With sulfuric acid at 23℃; Product distribution; Further Variations:; Reagents;

: rac-2,3-di-(3-pyridyl)-2,3-butanediol

A: 54-36-4
metyrapone

B: 96953-46-7
3,3'-(1,2-bis-methylene-ethane-1,2-diyl)-bis-pyridine

: Sulfuric acid mono-((1R,2R)-2-hydroxy-1-methyl-1,2-di-pyridin-3-yl-propyl) ester

: Sulfuric acid mono-((1R,2R)-1-methyl-1,2-di-pyridin-3-yl-2-sulfooxy-propyl) ester

Conditions

Conditions	Yield
With sulfuric acid at 23℃; Product distribution; Further Variations:; Reagents; Temperatures;

: 350-03-8
methyl-3-pyridylketone

: 54-36-4
metyrapone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: isopropyl alcohol; acetic acid / Einwirkung von UV-Licht 2: concentrated H2SO4 View Scheme

: 626-55-1
3-Bromopyridine

: 51227-29-3
2-methyl-1-(pyridin-3-yl)propan-1-one

: 54-36-4
metyrapone

Conditions

Conditions	Yield
With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate In tetrahydrofuran for 3.5h; Inert atmosphere; Reflux;

: [Ru(2,2′-bipyridine)2(2-methyl-1,2-di-3-pyridil-1-propanone)2](PF6)2

: 75-05-8
acetonitrile

A: 54-36-4
metyrapone

B: 55124-54-4
bis(acetonitrile)bis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate

Conditions

Conditions	Yield
for 1h; Kinetics; Time; UV-irradiation;

: [Ru(2,2′-bipyridine)2(2-methyl-1,2-di-3-pyridil-1-propanone)2](PF6)2

: 7732-18-5
water

A: 54-36-4
metyrapone

B: [Ru(2,2′-bipyridine)2(2-methyl-1,2-di-3-pyridil-1-propanone)(H2O)](PF6)2

Conditions

Conditions	Yield
for 0.0166667h; Kinetics; Time; UV-irradiation;

: 54-36-4
metyrapone

: 17159-42-1, 31337-87-8, 162936-53-0
Metyrapol

Conditions

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;

: 54-36-4
metyrapone

: 1,3-dioxoisoindoline-2-yl-2-acetylamino-3-methylbutyrate

: (S)-N-(2-methyl-1-(5-(2-methyl-2-(pyridin-3-yl)propanoyl)pyridin-2-yl)propyl)acetamide

Conditions

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%

Metyrapone Chemical Properties

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

Metyrapone Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	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.

Metyrapone Safety Profile

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 NO_x.
Safety Information of Metyrapone (CAS NO.54-36-4):
Hazard Codes: Xn Harmful
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 Specification

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 .

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