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5728-52-9 molecular structure
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2-(4-phenylphenyl)acetic acid

ChemBase ID: 5121
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
C(C(=O)O)c1ccc(cc1)c1ccccc1
Canonical SMILES:
OC(=O)Cc1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
InChIKey:
QRZAKQDHEVVFRX-UHFFFAOYSA-N

Cite this record

CBID:5121 http://www.chembase.cn/molecule-5121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-phenylphenyl)acetic acid
IUPAC Traditional name
felbinac
Synonyms
BIPHENYL-4-YL-ACETALDEHYDE
4-Biphenylacetic acid
4-Biphenylacetic acid
[1,1'-Biphenyl]-4-acetic Acid
4-Carboxymethylbiphenyl
4-Phenylphenylacetic Acid
4-Biphenylacetic Acid
Seltouch
Traxam
NSC 16284
Felbinac
4-(Carboxymethyl)biphenyl
(Biphenyl-4-yl)acetic acid 97%
Felbinac
4-联苯乙酸
4-联苯基乙酸
CAS Number
5728-52-9
EC Number
227-233-2
MDL Number
MFCD00004351
Beilstein Number
1211592
Merck Index
143951
PubChem SID
99443948
160968551
24851763
PubChem CID
3332

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.713691  H Acceptors
H Donor LogD (pH = 5.5) 2.406904 
LogD (pH = 7.4) 0.62925225  Log P 3.2582195 
Molar Refractivity 62.5018 cm3 Polarizability 25.513988 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.49  LOG S -3.76 
Solubility (Water) 3.72e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
158-163°C expand Show data source
158-163°C expand Show data source
159-160 °C(lit.) expand Show data source
159-162°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant expand Show data source
RTECS
DU8229050 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
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
23/25-36/37/38 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H331-H335 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A 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 ... BAD(572) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C6H4CH2CO2H expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB07477 external link
Drug information: experimental
Sigma Aldrich - 196487 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Toronto Research Chemicals - F231100 external link
Anti-inflammatory, analgesic drug.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Burns, A., et al.: Nat. Chem. Biol., 6, 549 (2010)
  • • Madhukar, M., et al.: Eur. J. Med. Chem., 45, 2591 (2010)
  • • Evindar, G., et al.: Bioorg. Med. Chem. Lett., 20, 2520 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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