5-(4-aminophenyl)-1H,2H,3H,4H,7H,8H,9H-pyridazino[4,5-a]pyrrolizine-1,4-dione

• ChemBase ID: 257539
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12c(c3n(c1c1ccc(N)cc1)CCC3)c(=O)[nH][nH]c2=O
• Canonical SMILES: Nc1ccc(cc1)c1c2c(=O)[nH][nH]c(=O)c2c2n1CCC2
• InChI: InChI=1S/C15H14N4O2/c16-9-5-3-8(4-6-9)13-12-11(10-2-1-7-19(10)13)14(20)17-18-15(12)21/h3-6H,1-2,7,16H2,(H,17,20)(H,18,21)
• InChIKey: YIAMHEGBHVCAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-1H,2H,3H,4H,7H,8H,9H-pyridazino[4,5-a]pyrrolizine-1,4-dione
• IUPAC Traditional name: 5-(4-aminophenyl)-2H,3H,7H,8H,9H-pyridazino[4,5-a]pyrrolizine-1,4-dione
• Synonyms: 5-(4-aminophenyl)-8,9-dihydro-2H-pyridazino[4,5-a]pyrrolizine-1,4(3H,7H)-dione

Database IDs

• MDL Number: MFCD11505482
• PubChem SID: 164313449
• PubChem CID: 39870191

CALCULATED PROPERTIES

• Acid pKa: 14.001722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.39541858
• LogD (pH = 7.4): 0.40564483
• Log P: 0.40577692
• Molar Refractivity: 79.9265 cm^3
• Polarizability: 29.696156 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%