4-amino-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 100989
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C1(=O)NC(=O)c2c1c(N)ccc2
• Canonical SMILES: O=C1NC(=O)c2c1c(N)ccc2
• InChI: InChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,9H2,(H,10,11,12)
• InChIKey: GQBONCZDJQXPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-amino-2H-isoindole-1,3-dione
• Synonyms: 3-Aminophthalimide; 4-aminoisoindoline-1,3-dione; 4-amino-1H-isoindole-1,3(2H)-dione; 4-amino-2,3-dihydro-1H-isoindole-1,3-dione; 3-氨基邻苯二甲酰亚胺

Database IDs

• CAS Number: 2518-24-3
• MDL Number: MFCD00041853
• PubChem SID: 162087862; 24874444
• PubChem CID: 72914

CALCULATED PROPERTIES

• Acid pKa: 8.335759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5137832
• LogD (pH = 7.4): 0.46739265
• Log P: 0.5144971
• Molar Refractivity: 44.0152 cm^3
• Polarizability: 15.328171 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C; 268.5-273.5 °C(lit.)
• Hydrophobicity(logP): 0.275

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - 524794

Packaging
1, 10 g in glass bottle