2-(2-aminoethyl)-6-(pyridin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114478
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1n(c(=O)ccc1c1ccncc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccncc1
• InChI: InChI=1S/C11H12N4O/c12-5-8-15-11(16)2-1-10(14-15)9-3-6-13-7-4-9/h1-4,6-7H,5,8,12H2
• InChIKey: MIYUFMSHTGYERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091652
• PubChem SID: 162099789
• PubChem CID: 52903520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3387167
• LogD (pH = 7.4): -1.9738746
• Log P: -0.4310976
• Molar Refractivity: 61.393 cm^3
• Polarizability: 22.96028 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.074

Product Information

• Purity: 95%