2-(2-aminoethyl)-6-(pyridin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114480
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1n(c(=O)ccc1c1ncccc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccccn1
• InChI: InChI=1S/C11H12N4O/c12-6-8-15-11(16)5-4-10(14-15)9-3-1-2-7-13-9/h1-5,7H,6,8,12H2
• InChIKey: QZWGSEKLINRCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(pyridin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(pyridin-2-yl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-pyridin-2-ylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD21091654
• PubChem SID: 162099454
• PubChem CID: 52903524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9368606
• LogD (pH = 7.4): -1.5878174
• Log P: -0.045247268
• Molar Refractivity: 61.021 cm^3
• Polarizability: 22.964804 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.08253

Product Information

• Purity: 95%