Phenylbutazone

Iupac Name：4-butyl-1,2-diphenylpyrazolidine-3,5-dione

CAS No.: 50-33-9

Molecular Weight：308.3743

Modify Date.: 2022-11-29 10:30

Introduction: Odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. View more+

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1. Names and Identifiers

1.1 Name: Phenylbutazone
1.2 Synonyms: 1,2-Diphenyl-2,3-dioxo-4-N-butylpyrazoline 1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine 1,2-Diphenyl-4-butyl-3,5-dioxopyrazolidine 1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione Benzone Betazed bizolin

1.3 CAS No.: 50-33-9

1.4 CID: 4781

1.5 EINECS(EC#): 200-029-0

1.6 Molecular Formula: C19H20N2O2 (isomer)

1.7 Inchi: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

1.8 InChkey: VYMDGNCVAMGZFE-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

1.10 Isomers Smiles: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

2. Properties

2.1 Density: 1.173

2.1 Melting point: 104-107℃

2.1 Boiling point: 424.9°Cat760mmHg

2.1 Refractive index: INDICES OF REFRACTION: 1.600 (ALPHA), 1.620 (GAMMA)

2.1 Flash Point: 174.3°C

2.1 Precise Quality: 308.15200

2.1 PSA: 40.62000

2.1 logP: 3.91780

2.1 Solubility: <0.1G/100MLAT23.5oC

2.2 Appearance: White to almost white Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Off-Whtie Solid

2.5 Color/Form: CRYSTALS FROM ETHANOL
WHITE TO OFF-WHITE CRYSTALLINE POWDER

2.6 Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

2.7 Odor: ODORLESS

2.8 PH: pH of aqueous solution = 8.2

2.9 pKa: 4.5(at 25℃)

2.10 Water Solubility: H2O: <0.1 g/100 mL at 23.5 oC

2.11 Spectral Properties: MAX ABSORPTION (ACID METHANOL): 239.5 NM (LOG E= 4.19)
MAX ABSORPTION (SODIUM HYDROXIDE): 264 NM
INDICES OF REFRACTION: 1.600 (ALPHA), 1.620 (GAMMA)
Intense mass spectral peaks: 77 m/z, 183 m/z, 252 m/z, 308 m/z

2.12 Stability: Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.

2.13 StorageTemp: -20°C Freezer

3. Use and Manufacturing

3.1 General Description: Odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2.

3.2 Methods of Manufacturing: By hydrogenated azobenzene and dibutyl butyl malonate ring ring derived.?Hydrogenated azobenzene, diethyl butyl malonate, sodium methoxide and sodium sulfite were heated together, vigorously refluxed for 1.5h, born in sodium sulfazone, and then acidified with acetic acid to obtain sulfazone.

3.3 Purification Methods: Crystallise the dione from EtOH. Its pK2 3 is 4.52 (in H2O), 4.89 (in 50% aqueous EtOH) and 5.25 (80% 2-methoxyethanol). It complexes with Hg2+, Cd2+ and Zn2+. It has UV with max at 239.5nm in MeOH+50% aqueous HClO4 and 264nm in aqueous 0.1N NaOH. [Beilstein 24 III/IV 1123.] Phenylbutazone Preparation Products And Raw materials Raw materials

3.4 Usage: A non-steroidal anti-inflammatory compound. An inhibitor of cyclooxygenase that is also a substrate for peroxidation by cyclooxygenase

4. Safety and Handling

4.1 Symbol: GHS06

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: R45;R20/21/22;R36/37/38;R42/43

4.1 Safety Statements: S53;S22;S26;S36/37/39;S45

4.1 Exposure Standards and Regulations: Phenylbutazone gel. Oral dosage form new animal drugs not subject to certification. Specifications and conditions of use for horses.

4.2 Packing Group: III

4.2 Octanol/Water Partition Coefficient: Log Kow= approx 5.0

4.3 Fire Hazard: Flash point data for Phenylbutazone are not available; however, Phenylbutazone is probably combustible.

4.4 Hazard Class: 6.1(b)

4.4 Hazard Declaration: H301-H312 + H332-H315-H319-H335

4.4 RIDADR: 3249

4.4 Safety Profile: Suspected human carcinogen producing leukemia. A human poison by parenteral route. An experimental poison by ingestion, intraperitoneal, subcutaneous, intravenous, and intramuscular routes. Human systemic effects by ingestion and possibly other routes: fever, blood pressure increase, other unspecified vascular effects, damage to kidney tubules and glomeruli, decreased urine volume, blood in the urine, reduction in the number of whte blood cells, and agranulocytosis. Experimental teratogenic and reproductive effects. Human mutation data reported. An eye irritant. An antiinflammatory agent. When heated to decomposition it emits toxic fumes of NOx

4.5 Caution Statement: P261-P280-P301 + P310-P305 + P351 + P338

4.5 Formulations/Preparations: PHENYLBUTAZONE, (BUTAZOLIDIN), IS AVAIL IN 100-MG COATED TABLETS AND CAPSULES FOR ORAL ADMIN.
National Formulary
Oral Capsules, 100 mg; Phenylbutazone Capsules, Barr, CMC, Interstate, Major, Rugby; Tablets film-coated, 100 mg; Phenylbutazone Tablets, Barr, CMC, Interstate, Major, Rugby, United Research.
Capsules and tablets, 100 mg

4.6 WGK Germany: 3

4.6 RTECS: UQ8225000

4.6 Report: IARC Cancer Review: Group 3 IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 316.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 13 (1977),p. 183.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

4.7 Safety: Hazard Codes:?Xn,T
Risk Statements: 36/37/38-20/21/22-42/43-45
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R42/43:May cause sensitization by inhalation and skin contact.?
R45:May cause cancer.
Safety Statements: 36/37/39-26-45-22-53
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S22:Do not breathe dust.?
S53:Avoid exposure - obtain special instructions before use.
RIDADR: 3249
RTECS: UQ8225000
HazardClass: 6.1(b)
PackingGroup: III
Hazardous Substances Data: 50-33-9(Hazardous Substances Data)
Suspected human carcinogen producing leukemia. A human poison by parenteral route. An experimental poison by ingestion, intraperitoneal, subcutaneous, intravenous, and intramuscular routes. Human systemic effects by ingestion and possibly other routes: fever, blood pressure increase, other unspecified vascular effects, damage to kidney tubules and glomeruli, decreased urine volume, blood in the urine, reduction in the number of white blood cells, and agranulocytosis. Experimental teratogenic and reproductive effects. Human mutation data reported. An eye irritant. An anti-inflammatory agent. When heated to decomposition it emits toxic fumes of NO_x.

4.8 Specification: ? 4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine?,?its cas register number is 50-33-9. It also can be called?'Esteve' ; 1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine ; 3,5-Dioxe-4 buty-1, diphenyl-pyrazolidine ; 5-24-05-00400 (Beilstein Handbook Reference) ; Alindor ; Alkabutazona ; Alqoverin ; Anerval ; Anpuzone ; Antadol ; Anuspiramin ; Arthrizon ; Artrizin ;?
?Artrizone ; Artropan ; Azobutyl ; Azolid ; Benzone ; Betazed ; Bizolin ; Bizolin 200 ; Bunetzone ; Busone ; Buta phen ;
?Butacompren ; Butacote ; Butadion ; Butadiona ; Butadione ; Butadionum ; Butagesic ; Butalgina ; Butalidon ; Butaluy ;
?Butaphen ; Butapirazol ; Butapirazole ; Butapyrazole ; Butarecbon ; Butartril ; Butartrina ; Butazina ; Butazolidin ;?
?Butazolidine ; Butazona ; Bute ; Butidiona ; Butiwas-simple ; Butone ; Butoz ; Butylpyrin ; Buvetzone ; Buzon ;
?Chembutazone ; Digibutina ; Diossidone ; Diozol ; Diphebuzol ; Diphenylbutazone ; Ecobutazone ; Elmedal ; Equi bute ;
?Equipalazone ; Eributazone ; Exrheudon N ; Febuzina ; Fenartil ; Fenibutal ; Fenibutasan ; Fenibutazona ; Fenibutol ;
?Fenilbutazona ; Fenilbutazone ; Fenilbutina ; Fenilbutine ; Fenilidina ; Fenotone ; Fenylbutazon ; Intalbut ; Intrabutazone ;
?Mephabutazon ; Phebuzin ; Phebuzine ; Phen-Buta-Vet ; Phenbutazol ; Phenopyrine ; Phenyl-mobuzon ; Pyrazolidin ;
?Scanbutazone ; Schemergen ; UNII-GN5P7K3T8S . 4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine (CAS NO.50-33-9) is a?off-whtie Solid.

4.9 Toxicity: Oral-rat LD50: 245 mg/kg; Oral-Mouse LD50: 270 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H317 May cause an allergic skin reaction H319 Causes serious eye irritation H332 Harmful if inhaled H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled H335 May cause respiratory irritation H351 Suspected of causing cancer
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

Mass spectrum (electron ionization)

7. Synthesis Route

50-33-9Total: 11 Synthesis Route

534-59-8 43 Suppliers

50-33-9 249 Suppliers

Literatures:
Mukherjee et al. Journal of the Indian Chemical Society, 1953 , vol. 30, p. 841,842
Yield: null

23111-33-3 1 Suppliers

50-33-9 249 Suppliers

Literatures:
Dhareshwar, Sundeep S.; Stella, Valentino J. Journal of Pharmaceutical Sciences, 2010 , vol. 99, # 6 p. 2711 - 2723
Yield: null

1229645-20-8

50-33-9 249 Suppliers

Literatures:
Dhareshwar, Sundeep S.; Stella, Valentino J. Journal of Pharmaceutical Sciences, 2010 , vol. 99, # 6 p. 2711 - 2723
Yield: null

View all

8. Precursor and Product

precursor:

1229645-20-8

109-65-9

17999-54-1

22293-38-5

133-08-4

1229645-19-5

534-59-8

122-66-7

1229521-07-6

2652-77-9

1229521-08-7

23111-33-3

71-36-3

View all

product :

26598-82-3

54749-86-9

27258-01-1

16860-42-7

3583-64-0

23111-33-3

26485-63-2

1227476-15-4

37598-92-8

129-20-4

76383-45-4

9. Other Information

9.0 Usage: A non-steroidal anti-inflammatory drug

9.1 Storage Conditions: By hydrogenated azobenzene and dibutyl butyl malonate ring ring derived.?Hydrogenated azobenzene, diethyl butyl malonate, sodium methoxide and sodium sulfite were heated together, vigorously refluxed for 1.5h, born in sodium sulfazone, and then acidified with acetic acid to obtain sulfazone.

9.2 Storage features: Treasury is ventilated, low temperature and dry; stored separately from food materials

10. Computational chemical data

Molecular Weight: 308.3743g/mol
Molecular Formula: C₁₉H₂₀N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 308.152477885
Monoisotopic Mass: 308.152477885
Complexity: 389
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.6
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAIAAAADQiBkAAywIIAAACIACVSUACCBAAhAgAaiAEAZIgIIDrI0ZGEIAhghADIyAcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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CAS 50-33-9,Phenylbutazone，99.99%

Purity:99%Packing: 200kg/bag FOB
Price: 45 USD/kg
Time: 2023/05/30

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Phenylbutazone