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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 3676-85-5
• EC Number: 222-948-6
• MDL Number: MFCD00041854
• PubChem SID: 160981718
• PubChem CID: 72915

CALCULATED PROPERTIES

• Acid pKa: 8.608128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13604589
• LogD (pH = 7.4): -0.16132519
• Log P: -0.13550292
• Molar Refractivity: 44.0152 cm^3
• Polarizability: 15.326407 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289-291°C; 290 - 292°C
• Hydrophobicity(logP): 0.275

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%