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

• ChemBase ID: 258495
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12c(c3n(c1c1cc(N)ccc1)CCC3)c(=O)[nH][nH]c2=O
• Canonical SMILES: Nc1cccc(c1)c1c2c(=O)[nH][nH]c(=O)c2c2n1CCC2
• InChI: InChI=1S/C15H14N4O2/c16-9-4-1-3-8(7-9)13-12-11(10-5-2-6-19(10)13)14(20)17-18-15(12)21/h1,3-4,7H,2,5-6,16H2,(H,17,20)(H,18,21)
• InChIKey: RUWIMHQTUUVVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11838894
• PubChem SID: 164314405
• PubChem CID: 39870628

CALCULATED PROPERTIES

• Acid pKa: 13.965962
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3971327
• LogD (pH = 7.4): 0.4056669
• Log P: 0.40577692
• Molar Refractivity: 79.9265 cm^3
• Polarizability: 29.700218 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 331 - 333°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%