2-[(6-chloropyridazin-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 70992
• Molecular Formular: C13H8ClN3O2
• Molecular Mass: 273.67452
• Monoisotopic Mass: 273.03050419
• SMILES: C1(=O)N(C(=O)c2ccccc12)Cc1ccc(nn1)Cl
• Canonical SMILES: O=C1N(Cc2ccc(nn2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H8ClN3O2/c14-11-6-5-8(15-16-11)7-17-12(18)9-3-1-2-4-10(9)13(17)19/h1-6H,7H2
• InChIKey: USJYLXOIXHYZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridazin-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(6-chloropyridazin-3-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-((6-Chloropyridazin-3-yl)methyl)-isoindoline-1,3-dione; 2-((6-Chloropyridazin-3-yl)methyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 948996-03-0
• MDL Number: MFCD14706915
• PubChem SID: 162036700
• PubChem CID: 56965780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.349823
• LogD (pH = 7.4): 1.3498236
• Log P: 1.3498236
• Molar Refractivity: 71.8744 cm^3
• Polarizability: 25.808208 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%