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3676-85-5 molecular structure
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5-amino-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 18411
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
N1C(=O)c2c(C1=O)ccc(c2)N
Canonical SMILES:
Nc1ccc2c(c1)C(=O)NC2=O
InChI:
InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12)
InChIKey:
PXRKCOCTEMYUEG-UHFFFAOYSA-N

Cite this record

CBID:18411 http://www.chembase.cn/molecule-18411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
5-amino-2H-isoindole-1,3-dione
Synonyms
5-aminoisoindoline-1,3-dione
4-Aminophthalimide
5-Amino-isoindole-1,3-dione
5-Amino-1H-isoindole-1,3(2H)-dione
4-Aminophthalimide
4-氨基苯邻二甲酰亚胺
CAS Number
3676-85-5
EC Number
222-948-6
MDL Number
MFCD00041854
PubChem SID
160981718
PubChem CID
72915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.608128  H Acceptors
H Donor LogD (pH = 5.5) -0.13604589 
LogD (pH = 7.4) -0.16132519  Log P -0.13550292 
Molar Refractivity 44.0152 cm3 Polarizability 15.326407 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289-291°C expand Show data source
290 - 292°C expand Show data source
Hydrophobicity(logP)
0.275 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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