N-(3-amino-4-methylphenyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide

• ChemBase ID: 278336
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1cc(c(cc1)C)N
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C13H14N4O3/c1-8-2-3-9(6-10(8)14)15-12(19)7-17-13(20)5-4-11(18)16-17/h2-6H,7,14H2,1H3,(H,15,19)(H,16,18)
• InChIKey: TUYFCECBHUMUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2-(3,6-dioxo-2H-pyridazin-1-yl)acetamide
• Synonyms: N-(3-amino-4-methylphenyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD12457746
• PubChem SID: 164334246
• PubChem CID: 43376205

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.39387962
• Log P: -0.3935039
• Molar Refractivity: 75.6516 cm^3
• Polarizability: 26.99188 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.511572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.39956173

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%