5-(4-aminophenyl)-6-methyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyridazine-1,4-dione

• ChemBase ID: 258076
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c12c(c(n(c1)C)c1ccc(N)cc1)c(=O)[nH][nH]c2=O
• Canonical SMILES: Nc1ccc(cc1)c1n(C)cc2c1c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C13H12N4O2/c1-17-6-9-10(13(19)16-15-12(9)18)11(17)7-2-4-8(14)5-3-7/h2-6H,14H2,1H3,(H,15,18)(H,16,19)
• InChIKey: KQHOZAPXOPWVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-6-methyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyridazine-1,4-dione
• IUPAC Traditional name: 5-(4-aminophenyl)-6-methyl-2H,3H-pyrrolo[3,4-d]pyridazine-1,4-dione
• Synonyms: 5-(4-aminophenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,4-d]pyridazine-1,4(6H)-dione

Database IDs

• MDL Number: MFCD11505613
• PubChem SID: 164313986
• PubChem CID: 39870368

CALCULATED PROPERTIES

• Acid pKa: 13.841165
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.14828128
• LogD (pH = 7.4): 0.15711217
• Log P: 0.15722607
• Molar Refractivity: 71.9844 cm^3
• Polarizability: 26.82136 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%