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

• ChemBase ID: 114503
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1n(c(=O)ccc1c1ccncc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccncc1
• InChI: InChI=1S/C12H14N4O/c13-6-1-9-16-12(17)3-2-11(15-16)10-4-7-14-8-5-10/h2-5,7-8H,1,6,9,13H2
• InChIKey: PICJQFQBRSLFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091670
• PubChem SID: 162099989
• PubChem CID: 52903551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3963044
• LogD (pH = 7.4): -2.6537595
• Log P: -0.37113786
• Molar Refractivity: 66.2584 cm^3
• Polarizability: 24.7998 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.368

Product Information

• Purity: 95%