1-[(3-aminophenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 260979
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1([nH]c(=O)ccc1=O)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C11H11N3O2/c12-9-3-1-2-8(6-9)7-14-11(16)5-4-10(15)13-14/h1-6H,7,12H2,(H,13,15)
• InChIKey: GYPNMLSKNDYTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]-2H-pyridazine-3,6-dione
• Synonyms: 1-[(3-aminophenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

Database IDs

• MDL Number: MFCD09809947
• PubChem SID: 164316889
• PubChem CID: 20113727

CALCULATED PROPERTIES

• Acid pKa: 10.749429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11270584
• LogD (pH = 7.4): -0.09514035
• Log P: -0.09473737
• Molar Refractivity: 60.8611 cm^3
• Polarizability: 22.140099 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%