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| CAS No.: | 53179-13-8 |
|---|---|
| Name: | Pirfenidone |
| Molecular Structure: | |
|
|
|
| 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 |
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| Conditions | Yield |
|---|---|
| With triethylamine; copper(l) chloride In toluene at 20℃; for 0.5h; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With pyridine; copper diacetate In dichloromethane at 50℃; for 16h; Reagent/catalyst; | 98% |
| 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 | 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% |
| 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% |
- 53179-13-8
Pirfenidone
| Conditions | Yield |
|---|---|
| With Trimethyl orthoacetate In ethanol at 25 - 80℃; for 8h; Temperature; Solvent; Reagent/catalyst; Inert atmosphere; | 92.5% |
- 53179-13-8
Pirfenidone
| 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 | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 120℃; for 8h; Reagent/catalyst; Temperature; Time; Solvent; Ullmann-Goldberg Substitution; | A 4% B 90% |
- 1206801-33-3
5-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxylic acid
- 53179-13-8
Pirfenidone
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 100℃; for 9h; Solvent; Temperature; | 88.6% |
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline In fluorobenzene at 85℃; for 16h; Reagent/catalyst; chemoselective reaction; | 88% |
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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) | Effect | 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:
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.
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