5-(1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl)-2,3-dihydro-1H-isoindole-1,3-dione; benzene-1,4-diamine

• ChemBase ID: 137401
• Molecular Formular: C23H16N4O5
• Molecular Mass: 428.39694
• Monoisotopic Mass: 428.11206963
• SMILES: c1cc(ccc1N)N.c1cc2c(cc1C(=O)c1ccc3c(c1)C(=O)NC3=O)C(=O)NC2=O
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)NC2=O.Nc1ccc(cc1)N
• InChI: InChI=1S/C17H8N2O5.C6H8N2/c20-13(7-1-3-9-11(5-7)16(23)18-14(9)21)8-2-4-10-12(6-8)17(24)19-15(10)22;7-5-1-2-6(8)4-3-5/h1-6H,(H,18,21,23)(H,19,22,24);1-4H,7-8H2
• InChIKey: CNNZEEXQGDXJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl)-2,3-dihydro-1H-isoindole-1,3-dione; benzene-1,4-diamine
• IUPAC Traditional name: 5-(1,3-dioxo-2H-isoindole-5-carbonyl)-2H-isoindole-1,3-dione; p-phenylenediamine
• Synonyms: Poly[N,N′-(1,4-phenylene)-3,3′,4,4′-benzophenonetetracarboxylic imide/amic acid]; 聚[N,N′-(1,4-亚苯基)-3,3′,4,4′-二苯甲酮四甲酸酰亚胺/酰胺酸]

Database IDs

• CAS Number: 26023-21-2
• PubChem SID: 162231664
• PubChem CID: 45157450

CALCULATED PROPERTIES

• Acid pKa: 7.9256105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.871261
• LogD (pH = 7.4): 0.75366384
• Log P: 0.8729533
• Molar Refractivity: 83.1471 cm^3
• Polarizability: 29.707571 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Density: 1.4 g/mL at 25 °C(lit.)
• Transition Temperature: Tg 310 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves