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4770-69-8 molecular structure
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2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

ChemBase ID: 40840
Molecular Formular: C15H11NO3
Molecular Mass: 253.25274
Monoisotopic Mass: 253.07389322
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)c1c(C(=O)O)cccc1
Canonical SMILES:
OC(=O)c1ccccc1N1Cc2c(C1=O)cccc2
InChI:
InChI=1S/C15H11NO3/c17-14-11-6-2-1-5-10(11)9-16(14)13-8-4-3-7-12(13)15(18)19/h1-8H,9H2,(H,18,19)
InChIKey:
ABKBCHBYNDGPLH-UHFFFAOYSA-N

Cite this record

CBID:40840 http://www.chembase.cn/molecule-40840.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)benzoic acid
IUPAC Traditional name
2-(1-oxo-3H-isoindol-2-yl)benzoic acid
Synonyms
2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboxylic acid
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-benzenecarboxylic acid
CAS Number
4770-69-8
MDL Number
MFCD02186096
PubChem SID
162045603
PubChem CID
1472392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1472392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.505582  H Acceptors
H Donor LogD (pH = 5.5) 0.3516993 
LogD (pH = 7.4) -1.035704  Log P 2.338007 
Molar Refractivity 70.5182 cm3 Polarizability 26.37259 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
240 - 243 °C expand Show data source
240-243°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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