2-(2-aminoethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 114474
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c13-8-9-15-12(16)7-6-11(14-15)10-4-2-1-3-5-10/h1-7H,8-9,13H2
• InChIKey: PTGCEEXLJALFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864277
• PubChem SID: 162099622
• PubChem CID: 12902603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1042838
• LogD (pH = 7.4): -0.75598603
• Log P: 0.78657484
• Molar Refractivity: 63.5499 cm^3
• Polarizability: 23.855505 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.158

Product Information

• Purity: 95%