4,5-dibromo-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79109
• Molecular Formular: C10H6Br2N2O
• Molecular Mass: 329.97544
• Monoisotopic Mass: 327.88468682
• SMILES: n1(c2ccccc2)c(=O)c(c(Br)cn1)Br
• Canonical SMILES: Brc1cnn(c(=O)c1Br)c1ccccc1
• InChI: InChI=1S/C10H6Br2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
• InChIKey: NQJXEMRMTOSSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dibromo-2-phenylpyridazin-3-one
• Synonyms: 4,5-Dibromo-2-phenyl-2,3-dihydropyridazin-3-one; 4,5-DibroMo-2-phenylpyridazin-3(2H)-one

Database IDs

• CAS Number: 14305-08-9
• MDL Number: MFCD00052907
• PubChem SID: 162043872
• PubChem CID: 203396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.979649
• LogD (pH = 7.4): 2.979649
• Log P: 2.979649
• Molar Refractivity: 65.8538 cm^3
• Polarizability: 24.378517 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%