CAS No.53179-13-8,Pirfenidone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53179-13-8
Name:	Pirfenidone
Article Data:	44

Formula:	C₁₂H₁₁NO
Molecular Weight:	185.225
Synonyms:	5-Methyl-1-phenyl-1H-pyridin-2-one;5-Methyl-1-phenyl-2(1H)-pyridinone;5-Methyl-1-phenyl-2(1H)-pyridone;AMR 69;Deskar;Pirespa;2(1H)-Pyridinone,5-methyl-1-phenyl-;
EINECS:	621-260-7
Density:	1.138 g/cm³
Melting Point:	96-97 °C
Boiling Point:	329.075 °C at 760 mmHg
Flash Point:	152.741 °C
Solubility:	DMSO: ≥10 mg/mL, soluble
Appearance:	Off-white solid
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	22.00000
LogP:	2.14590

Synthetic route

: 1003-68-5
5-methyl-2-pyridone

: 58109-40-3
diphenyliodonium hexafluorophosphate

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With triethylamine; copper(l) chloride In toluene at 20℃; for 0.5h; Inert atmosphere;	99%

: 1003-68-5
5-methyl-2-pyridone

: 603-33-8
triphenylbismuthane

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With pyridine; copper diacetate In dichloromethane at 50℃; for 16h; Reagent/catalyst;	98%

: 5-bromo-N-phenyl-(1H)-pyridin-2-one

: potassium trifluoro(methyl)boranuide

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With palladium diacetate; potassium carbonate; ruphos In water; toluene at 87℃; Suzuki-Miyaura Coupling; Inert atmosphere;	97%

: 13284-42-9
2-pentenenitrile

: 122-51-0
orthoformic acid triethyl ester

: 62-53-3
aniline

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
Stage #1: 2-pentenenitrile; orthoformic acid triethyl ester With toluene-4-sulfonic acid In N,N-dimethyl-formamide at 100 - 105℃; for 4h; Stage #2: aniline In N,N-dimethyl-formamide at 80 - 100℃; for 3h; Stage #3: With water In N,N-dimethyl-formamide at 20℃; for 2h;	93.6%

...Expand

: 13284-42-9
2-pentenenitrile

: 62-53-3
aniline

: 149-73-5
trimethyl orthoformate

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
Stage #1: 2-pentenenitrile; trimethyl orthoformate With toluene-4-sulfonic acid In N,N-dimethyl-formamide at 90 - 100℃; for 4h; Stage #2: aniline In N,N-dimethyl-formamide at 80 - 95℃; for 3h; Stage #3: With water In N,N-dimethyl-formamide at 20℃; for 2h; Reagent/catalyst; Temperature; Solvent;	92.7%

...Expand

: C12H13NO2

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With Trimethyl orthoacetate In ethanol at 25 - 80℃; for 8h; Temperature; Solvent; Reagent/catalyst; Inert atmosphere;	92.5%

: C12H11NO*H2O4S

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With sodium hydroxide In methanol	92%

: 1003-68-5
5-methyl-2-pyridone

: 591-50-4
iodobenzene

A: 51933-81-4
5-methyl-2-phenoxypyridine

B: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 120℃; for 8h; Reagent/catalyst; Temperature; Time; Solvent; Ullmann-Goldberg Substitution;	A 4% B 90%

...Expand

: 1206801-33-3
5-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxylic acid

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
In dimethyl sulfoxide at 100℃; for 9h; Solvent; Temperature;	88.6%

: diphenyl(trifluoromethanesulfonato)-λ3-iodane

: 1003-68-5
5-methyl-2-pyridone

: 53179-13-8
Pirfenidone

Conditions

Conditions	Yield
With N,N-diethylaniline In fluorobenzene at 85℃; for 16h; Reagent/catalyst; chemoselective reaction;	88%

Raw Materials

98-80-6

108-86-1

13466-41-6

1003-68-5

591-50-4

104-92-7

603-33-8

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Specification

1. Introduction of Pirfenidone
Pirfenidone is a white to white creamy crystalline powder or off-white solid. The IUPAC Name of this chemical is 5-Methyl-1-phenylpyridin-2-one. Its Classification Code of Pirfenidone is Analgesic; Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-inflammatory; Anti-inflammatory agents, non-steroidal; Antineoplastic agents; Antipyretic; Antirheumatic Agents; Central Nervous System Agents; Drug / Therapeutic Agent; Peripheral Nervous System Agents; Sensory System Agents. Pirfenidone belongs to Aromatics Compounds; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Cytokine signaling. Pirfenidone can solube in water.

2. Properties of Pirfenidone
Physical properties about Pirfenidone are:
(1)Melting Point: 96-97°C; (2)H bond acceptors: 2; (3)Freely Rotating Bonds: 1; (4)Polar Surface Area: 20.31 Å²; (5)Index of Refraction: 1.592; (6)Molar Refractivity: 55.11 cm³; (7)Molar Volume: 162.7 cm³; (8)Surface Tension: 43.2 dyne/cm; (9)Density: 1.137 g/cm³; (10)Flash Point: 152.7 °C; (11)Enthalpy of Vaporization: 57.15 kJ/mol; (12)Boiling Point: 329.1 °C at 760 mmHg; (13)Vapour Pressure: 0.000182 mmHg at 25°C; (14)XLogP3-AA: 1.9; (15)H-Bond Donor: 0; (16)H-Bond Acceptor: 1; (17)Rotatable Bond Count: 1; (18)Exact Mass: 185.084064; (19)MonoIsotopic Mass: 185.084064; (20)Topological Polar Surface Area: 20.3; (21)Heavy Atom Count: 14; (22)Formal Charge: 0; (23)Complexity: 285; (24)Isotope Atom Count: 0; (25)Defined Atom Stereocenter Count: 0; (26)Undefined Atom Stereocenter Count: 0; (27)Defined Bond Stereocenter Count: 0; (28)Undefined Bond Stereocenter Count: 0; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 1; (31)Feature 3D Ring Count: 2; (32)Effective Rotor Count: 1; (33)Conformer Sampling RMSD: 0.4.

3. Structure Descriptors of Pirfenidone
(1)InChI: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
(2)InChIKey: ISWRGOKTTBVCFA-UHFFFAOYSA-N
(3)Canonical SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2
(4)Smiles: n1(c2ccccc2)c(ccc(c1)C)=O

4. Toxicity of Pirfenidone

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
cat	LD50	intravenous	40mg/kg (40mg/kg)	European Patent Application. Vol. #383591,
cat	LD50	oral	500mg/kg (500mg/kg)	European Patent Application. Vol. #383591,
dog	LD50	intravenous	200mg/kg (200mg/kg)	European Patent Application. Vol. #383591,
dog	LD50	oral	300mg/kg (300mg/kg)	European Patent Application. Vol. #383591,
guinea pig	LD50	intraperitoneal	460mg/kg (460mg/kg)	European Patent Application. Vol. #383591,
guinea pig	LD50	oral	810mg/kg (810mg/kg)	European Patent Application. Vol. #383591,
monkey	LD50	intravenous	100mg/kg (100mg/kg)	European Patent Application. Vol. #383591,
mouse	LD50	intraperitoneal	420mg/kg (420mg/kg)	United States Patent Document. Vol. #3974281,
mouse	LD50	intravenous	285mg/kg (285mg/kg)	European Patent Application. Vol. #383591,
mouse	LD50	oral	580mg/kg (580mg/kg)	United States Patent Document. Vol. #4042699,
rabbit	LD50	intravenous	280mg/kg (280mg/kg)	European Patent Application. Vol. #383591,
rat	LD50	intraperitoneal	430mg/kg (430mg/kg)	European Patent Application. Vol. #383591,
rat	LD50	oral	1295mg/kg (1295mg/kg)	European Patent Application. Vol. #383591,

5. Safety information of Pirfenidone
Hazard Codes: Harmful

Xn
Risk Statements: 22
R22: Harmful if swallowed.
Safety Statements: 36
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: UV1148200

6. Uses of Pirfenidone
Pirfenidone is used in multiple fibrotic conditions, including those of the lung, kidney and liver. Pirfenidone has well-established antifibrotic and anti-inflammatory properties in various in vitro systems and animal models of fibrosis.