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36330-85-5 molecular structure
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4-oxo-4-(4-phenylphenyl)butanoic acid

ChemBase ID: 130767
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

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

Cite this record

CBID:130767 http://www.chembase.cn/molecule-130767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
36330-85-5
EC Number
252-979-0
MDL Number
MFCD00056701
PubChem SID
24894972
162225045
PubChem CID
3335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2196274  H Acceptors
H Donor LogD (pH = 5.5) 1.7028538 
LogD (pH = 7.4) -0.017024508  Log P 3.0029814 
Molar Refractivity 72.4903 cm3 Polarizability 29.216896 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
176-177°C expand Show data source
184-187 °C(lit.) expand Show data source
184-187°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
DV1761000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
20-36-45-60 expand Show data source
28-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Gene Information
human ... MMP2(4313), MMP3(4314), MMP9(4318) expand Show data source
Purity
96% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C6H4CO(CH2)2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 538515 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - F8755 external link
包装
5, 10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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