2-(1H-indazol-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 44357
• Molecular Formular: C15H9N3O2
• Molecular Mass: 263.25086
• Monoisotopic Mass: 263.06947654
• SMILES: N1(c2n[nH]c3c2cccc3)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C(=O)N1c1n[nH]c2c1cccc2
• InChI: InChI=1S/C15H9N3O2/c19-14-9-5-1-2-6-10(9)15(20)18(14)13-11-7-3-4-8-12(11)16-17-13/h1-8H,(H,16,17)
• InChIKey: QZVLTKNDOHSWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1H-indazol-3-yl)isoindole-1,3-dione; 2-(1H-indazol-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• Synonyms: 2-(1H-Indazol-3-yl)-1H-isoindole-1,3(2H)-dione; 2-(1H-Indazol-3-yl)-1H-isoindole-1,3(2H)-dione; 3-Phthalimid-1-yl-1H-indazole

Database IDs

• CAS Number: 82575-23-3
• MDL Number: MFCD02068351
• PubChem SID: 162049120
• PubChem CID: 2755857

CALCULATED PROPERTIES

• Acid pKa: 12.802609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4925766
• LogD (pH = 7.4): 2.4925752
• Log P: 2.4925768
• Molar Refractivity: 74.3177 cm^3
• Polarizability: 28.408218 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 240 °C; 239-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%