6-(4-methylphenyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 239904
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1=C(c2ccc(cc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O/c1-8-2-4-9(5-3-8)10-6-7-11(14)13-12-10/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: JPAYUPFRSQJUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01218796
• PubChem SID: 164295814
• PubChem CID: 689110

CALCULATED PROPERTIES

• Acid pKa: 11.796463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5156258
• LogD (pH = 7.4): 1.5157185
• Log P: 1.5157354
• Molar Refractivity: 54.6746 cm^3
• Polarizability: 20.650345 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%