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31842-01-0 molecular structure
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2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid

ChemBase ID: 130740
Molecular Formular: C17H15NO3
Molecular Mass: 281.3059
Monoisotopic Mass: 281.10519335
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)N1Cc2ccccc2C1=O)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C
InChI:
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKey:
RJMIEHBSYVWVIN-UHFFFAOYSA-N

Cite this record

CBID:130740 http://www.chembase.cn/molecule-130740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid
IUPAC Traditional name
indoprofen
Synonyms
4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-α-methylbenzeneacetic Acid
1-Oxo-2-[p-[(α-methyl)carboxymethyl]phenyl]isoindoline
2-[4-(1-Oxo-2-isoindolinyl)phenyl]propanoic Acid
Bor-ind
Flosin
Flosint
IPP
Isindone
K 4277
Praxis
(+/-) Indoprofen
Reumofene
Indoprofen
α-Methyl-p-(1-oxo-2-isoindolinyl)benzeneacetic acid
Indoprofen
吲哚洛芬
CAS Number
31842-01-0
EC Number
250-833-0
MDL Number
MFCD00057144
PubChem SID
24896022
162225018
PubChem CID
3718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.742179  H Acceptors
H Donor LogD (pH = 5.5) 1.1031036 
LogD (pH = 7.4) -0.42682675  Log P 2.8611586 
Molar Refractivity 79.1441 cm3 Polarizability 30.07378 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
208-210°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
MU6645000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
Risk Statements
25-40 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H351 expand Show data source
GHS Precautionary statements
P281-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Gene Information
human ... IL8RA(3577) expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - I3132 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I3132.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - I645000 external link
A non-steroidal anti-inflammatory agent used for treatment of pain and inflammation.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Richardson, S., et al.: Anal. Chem., 75, 2831 (2003)
  • • Gonzalez, M., et al.: Bioorg. Med. Chem. Lett., 15, 2641 (2003)
  • • Panusa, A., et al.: J. Pharm. Biomed. Anal., 43, 1221 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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