2-(2-aminoethyl)-6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114477
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)Cl)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,7-8,14H2
• InChIKey: CPPYQODHFZJTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(4-chlorophenyl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-(4-chlorophenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD11891049
• PubChem SID: 162099453
• PubChem CID: 51663607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.500239
• LogD (pH = 7.4): -0.15194137
• Log P: 1.3906195
• Molar Refractivity: 68.3547 cm^3
• Polarizability: 25.730064 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.75

Product Information

• Purity: 95%