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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 2913-97-5
• MDL Number: MFCD00023080
• PubChem SID: 160998691
• PubChem CID: 76201

CALCULATED PROPERTIES

• Acid pKa: 15.980088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23646615
• LogD (pH = 7.4): 0.23646615
• Log P: 0.23646615
• Molar Refractivity: 49.3707 cm^3
• Polarizability: 17.9481 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 116-118°C
• Hydrophobicity(logP): 0.755

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

REFERENCES

• Burkman, A., et al.: J. Pharm. Sci., 57, 815 (1968)
• Pasternak, A., et al.: Bioorg. Med. Chem. Lett., 9, 491 (1968)