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110859-48-8 molecular structure
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2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 61616
Molecular Formular: C20H20N2O3
Molecular Mass: 336.3844
Monoisotopic Mass: 336.14739251
SMILES and InChIs

SMILES:
C1(=O)N(C(=O)c2ccccc12)CC1OCCN(C1)Cc1ccccc1
Canonical SMILES:
O=C1N(CC2OCCN(C2)Cc2ccccc2)C(=O)c2c1cccc2
InChI:
InChI=1S/C20H20N2O3/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-16-13-21(10-11-25-16)12-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKey:
YAQSVEHQDFSDCR-UHFFFAOYSA-N

Cite this record

CBID:61616 http://www.chembase.cn/molecule-61616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-[(4-benzylmorpholin-2-yl)methyl]isoindole-1,3-dione
Synonyms
2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[(4-Benzylmorpholin-2-yl)methyl]isoindoline-1,3-dione
CAS Number
110859-48-8
MDL Number
MFCD11101104
PubChem SID
162027357
PubChem CID
11724560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11724560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4741812  LogD (pH = 7.4) 2.4515533 
Log P 2.5014834  Molar Refractivity 95.5879 cm3
Polarizability 36.25779 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 138°C expand Show data source
Hydrophobicity(logP)
3.119 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
>90% expand Show data source
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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