4-amino-6-(4-ethylphenyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 56088
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1c(ccc(c1)C1=NNC(=O)C(C1)N)CC
• Canonical SMILES: CCc1ccc(cc1)C1=NNC(=O)C(C1)N
• InChI: InChI=1S/C12H15N3O/c1-2-8-3-5-9(6-4-8)11-7-10(13)12(16)15-14-11/h3-6,10H,2,7,13H2,1H3,(H,15,16)
• InChIKey: BHIFIKZVAPKTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(4-ethylphenyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-(4-ethylphenyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 4-Amino-6-(4-ethylphenyl)-4,5-dihydropyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12197704
• PubChem SID: 162060851
• PubChem CID: 43866303

CALCULATED PROPERTIES

• Acid pKa: 11.610857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3439683
• LogD (pH = 7.4): 0.34103775
• Log P: 1.1382637
• Molar Refractivity: 62.2713 cm^3
• Polarizability: 24.01823 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false