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

• ChemBase ID: 114112
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1[nH]c(=O)c(cc1c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)c1cc(N)c(=O)[nH]n1
• InChI: InChI=1S/C12H13N3O2/c1-2-17-9-5-3-8(4-6-9)11-7-10(13)12(16)15-14-11/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: SSDVXLRIRGNSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652647
• PubChem SID: 162099475
• PubChem CID: 33675967

CALCULATED PROPERTIES

• Acid pKa: 10.113207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67496985
• LogD (pH = 7.4): 0.67426956
• Log P: 0.675014
• Molar Refractivity: 65.5401 cm^3
• Polarizability: 24.14985 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.702

Product Information

• Purity: 95+%