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

• ChemBase ID: 114479
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1n(c(=O)ccc1c1cnccc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1cccnc1
• InChI: InChI=1S/C11H12N4O/c12-5-7-15-11(16)4-3-10(14-15)9-2-1-6-13-8-9/h1-4,6,8H,5,7,12H2
• InChIKey: BLTKYLDEIAJIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091653
• PubChem SID: 162099935
• PubChem CID: 52903522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3427052
• LogD (pH = 7.4): -1.9739275
• Log P: -0.4310976
• Molar Refractivity: 61.393 cm^3
• Polarizability: 22.961075 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.075

Product Information

• Purity: 95%