Home > Compound List > Compound details
366452-98-4 molecular structure
click picture or here to close

4-amino-2,3-dihydro-1H-isoindol-1-one

ChemBase ID: 43585
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
c12c(C(=O)NC1)cccc2N
Canonical SMILES:
O=C1NCc2c1cccc2N
InChI:
InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11)
InChIKey:
GZRGLZWHIFBBLS-UHFFFAOYSA-N

Cite this record

CBID:43585 http://www.chembase.cn/molecule-43585.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2,3-dihydro-1H-isoindol-1-one
IUPAC Traditional name
4-amino-2,3-dihydroisoindol-1-one
Synonyms
4-AMINOISOINDOLIN-1-ONE
4-Amino-1-isoindolinone
CAS Number
366452-98-4
MDL Number
MFCD08234883
PubChem SID
162048348
PubChem CID
9855513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9855513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.097633  H Acceptors
H Donor LogD (pH = 5.5) -0.03046123 
LogD (pH = 7.4) -0.03014065  Log P -0.030136477 
Molar Refractivity 43.2881 cm3 Polarizability 15.413744 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202 °C expand Show data source
200-202°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
>97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle