4-amino-6-(4-ethylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114110
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1[nH]c(=O)c(cc1c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(=O)c(c1)N
• InChI: InChI=1S/C12H13N3O/c1-2-8-3-5-9(6-4-8)11-7-10(13)12(16)15-14-11/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: QXIVSBBGEVTBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(4-ethylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-(4-ethylphenyl)-2H-pyridazin-3-one
• Synonyms: 4-amino-6-(4-ethylphenyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD10009032
• PubChem SID: 162099433
• PubChem CID: 28474509

CALCULATED PROPERTIES

• Acid pKa: 10.113113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.433796
• LogD (pH = 7.4): 1.4331224
• Log P: 1.4338673
• Molar Refractivity: 63.9705 cm^3
• Polarizability: 23.385416 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.178

Product Information

• Purity: 95+%