2-(2-aminoethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 306977
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: N1=C(CCC(=O)N1CCN)c1ccccc1
• Canonical SMILES: NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C12H15N3O/c13-8-9-15-12(16)7-6-11(14-15)10-4-2-1-3-5-10/h1-5H,6-9,13H2
• InChIKey: KLEGVPXZZHEWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-phenyl-4,5-dihydropyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD08691463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.498885
• LogD (pH = 7.4): -1.2547742
• Log P: 0.4290062
• Molar Refractivity: 62.4799 cm^3
• Polarizability: 24.096746 Å^3
• Polar Surface Area: 58.69 Å^2