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73913-48-1 molecular structure
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2-(3-benzylphenyl)propanoic acid

ChemBase ID: 165993
Molecular Formular: C16H16O2
Molecular Mass: 240.29704
Monoisotopic Mass: 240.11502975
SMILES and InChIs

SMILES:
c1cccc(c1)Cc1cccc(c1)C(C)C(=O)O
Canonical SMILES:
OC(=O)C(c1cccc(c1)Cc1ccccc1)C
InChI:
InChI=1S/C16H16O2/c1-12(16(17)18)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,18)
InChIKey:
RYYYTOGKTKBJDJ-UHFFFAOYSA-N

Cite this record

CBID:165993 http://www.chembase.cn/molecule-165993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-benzylphenyl)propanoic acid
IUPAC Traditional name
2-(3-benzylphenyl)propanoic acid
Synonyms
α-Methyl-3-(phenylmethyl)benzeneacetic Acid
α-(3-Benzylphenyl)propionic Acid
Deoxy Ketoprofen
CAS Number
73913-48-1
PubChem SID
162260126
PubChem CID
10951683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D239990 external link Add to cart
PubChem 10951683 external link
Data Source Data ID Price
TRC
D239990 external link Add to cart Please log in.
Data Source Data ID
PubChem 10951683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5960693  H Acceptors
H Donor LogD (pH = 5.5) 3.291812 
LogD (pH = 7.4) 1.5160269  Log P 4.2457743 
Molar Refractivity 71.6773 cm3 Polarizability 27.729893 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D239990 external link
Intermediate in the preparation of antiinflammatory agents

REFERENCES

REFERENCES

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  • • Allegretti, M., et al.: J. Med. Chem., 48, 4312 (2005)
  • • Moriconi, A., et al.: J. Med. Chem., 50, 3984 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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