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96017-10-6 molecular structure
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2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid

ChemBase ID: 42353
Molecular Formular: C17H15NO3
Molecular Mass: 281.3059
Monoisotopic Mass: 281.10519335
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)C(C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)C(N1Cc2c(C1=O)cccc2)Cc1ccccc1
InChI:
InChI=1S/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)
InChIKey:
FZEBPJBRDFXKIH-UHFFFAOYSA-N

Cite this record

CBID:42353 http://www.chembase.cn/molecule-42353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
IUPAC Traditional name
2-(1-oxo-3H-isoindol-2-yl)-3-phenylpropanoic acid
Synonyms
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CAS Number
96017-10-6
MDL Number
MFCD00664644
PubChem SID
162047116
PubChem CID
2764374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7319431  H Acceptors
H Donor LogD (pH = 5.5) 0.9575907 
LogD (pH = 7.4) -0.56678295  Log P 2.7255394 
Molar Refractivity 78.6819 cm3 Polarizability 29.898537 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212 - 214 °C expand Show data source
212-214°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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