4-oxo-4-(4-phenylphenyl)butanoic acid

• ChemBase ID: 130767
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1ccc(cc1)c1ccc(cc1)C(=O)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
• InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(4-phenylphenyl)butanoic acid
• IUPAC Traditional name: fenbufen
• Synonyms: γ-Oxo[1,1'-biphenyl]-4-butanoic Acid; 3-(4-Phenylbenzoyl)propionic Acid; 4-(Biphenyl-4-yl)-4-oxobutanoic Acid; Bufemid; CL 82204; Cinopal; Cinopol; Lederfen; Napanol; Fenbufen; Fenbufen; gamma-Oxobiphenyl-4-butanoic acid; 4-(4-Biphenylyl)-4-oxobutyric acid; γ-Oxo-(1,1′-biphenyl)-4-butanoic acid; Fenbufen; γ-氧-(1,1′-联苯)-4-丁酸; 芬布芬

Database IDs

• CAS Number: 36330-85-5
• EC Number: 252-979-0
• MDL Number: MFCD00056701
• PubChem SID: 162225045; 24894972
• PubChem CID: 3335

CALCULATED PROPERTIES

• Acid pKa: 4.2196274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7028538
• LogD (pH = 7.4): -0.017024508
• Log P: 3.0029814
• Molar Refractivity: 72.4903 cm^3
• Polarizability: 29.216896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 176-177°C; 184-187 °C(lit.); 184-187°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: DV1761000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25
• Safety Statements: 20-36-45-60; 28-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... MMP2(4313), MMP3(4314), MMP9(4318)

Product Information

• Purity: 96%
• Grade: analytical standard
• Linear Formula: C6H5C6H4CO(CH2)2CO2H

DETAILS

Sigma Aldrich - 538515

Packaging
1, 5 g in glass bottle

Sigma Aldrich - F8755

包装
5, 10 g in glass bottle

Toronto Research Chemicals - F247200

Anti-inflammatory.

REFERENCES

• Bolte, H.F., et al.: Arzneim.-Forsch., 30, 721 (1980).
• Becker, A., et al.: J. Int. Med. Res., 8, 333 (1980)
• Child, R.G., et al.: Arzneim.-Forsch., 30, 695 (1980)