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2913-97-5 molecular structure
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2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehyde

ChemBase ID: 35384
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC=O
Canonical SMILES:
O=CCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2
InChIKey:
LMRDBJZQDUVCQH-UHFFFAOYSA-N

Cite this record

CBID:35384 http://www.chembase.cn/molecule-35384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehyde
IUPAC Traditional name
phthalimide, N-(formylmethyl)-
Synonyms
N-(2-Oxoethyl)phthalimide
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde
N-(Formylmethyl)phthalimide
NSC 30242
2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetaldehyde
1,3-Dioxo-2-isoindolineacetaldehyde
Phthalimidoacetaldehyde
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetaldehyde
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehyde
CAS Number
2913-97-5
MDL Number
MFCD00023080
PubChem SID
160998691
PubChem CID
76201

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.980088  H Acceptors
H Donor LogD (pH = 5.5) 0.23646615 
LogD (pH = 7.4) 0.23646615  Log P 0.23646615 
Molar Refractivity 49.3707 cm3 Polarizability 17.9481 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
116-118°C expand Show data source
Hydrophobicity(logP)
0.755 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Burkman, A., et al.: J. Pharm. Sci., 57, 815 (1968)
  • • Pasternak, A., et al.: Bioorg. Med. Chem. Lett., 9, 491 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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