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MFCD06200936 molecular structure
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4-[(1-oxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid

ChemBase ID: 40702
Molecular Formular: C16H13NO3
Molecular Mass: 267.27932
Monoisotopic Mass: 267.08954328
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)Cc1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)CN1Cc2c(C1=O)cccc2
InChI:
InChI=1S/C16H13NO3/c18-15-14-4-2-1-3-13(14)10-17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKey:
OWEXXVQMKGYTOP-UHFFFAOYSA-N

Cite this record

CBID:40702 http://www.chembase.cn/molecule-40702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1-oxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
IUPAC Traditional name
4-[(1-oxo-3H-isoindol-2-yl)methyl]benzoic acid
Synonyms
4-[(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)methyl]benzoic acid
4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylic acid
4-[(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-benzenecarboxylic acid
MDL Number
MFCD06200936
PubChem SID
162045465
PubChem CID
2763593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.9575237 
LogD (pH = 7.4) -0.71596867  Log P 2.4045215 
Molar Refractivity 75.3532 cm3 Polarizability 28.027815 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.0651975 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228 - 230 °C expand Show data source
228-230°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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