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104390-83-2 molecular structure
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2-(azetidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 176695
Molecular Formular: C11H10N2O2
Molecular Mass: 202.2093
Monoisotopic Mass: 202.07422757
SMILES and InChIs

SMILES:
c12ccccc1C(=O)N(C2=O)C1CNC1
Canonical SMILES:
O=C1N(C2CNC2)C(=O)c2c1cccc2
InChI:
InChI=1S/C11H10N2O2/c14-10-8-3-1-2-4-9(8)11(15)13(10)7-5-12-6-7/h1-4,7,12H,5-6H2
InChIKey:
CCUNVVKGBQMMQU-UHFFFAOYSA-N

Cite this record

CBID:176695 http://www.chembase.cn/molecule-176695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(azetidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(azetidin-3-yl)isoindole-1,3-dione
Synonyms
2-(3-Azetidinyl)-1H-isoindol-1,3(2H)-dione
3-Phthalimidoazetidine
CAS Number
104390-83-2
PubChem SID
164232605
PubChem CID
23042283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P384600 external link Add to cart
PubChem 23042283 external link
Data Source Data ID Price
TRC
P384600 external link Add to cart Please log in.
Data Source Data ID
PubChem 23042283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6434968  LogD (pH = 7.4) -1.2560693 
Log P 0.44093782  Molar Refractivity 54.6371 cm3
Polarizability 20.470093 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P384600 external link
A useful intermediate in the synthesis of polypeptides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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