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

• ChemBase ID: 114502
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1n(c(=O)ccc1c1cnccc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1cccnc1
• InChI: InChI=1S/C12H14N4O/c13-6-2-8-16-12(17)5-4-11(15-16)10-3-1-7-14-9-10/h1,3-5,7,9H,2,6,8,13H2
• InChIKey: IPXGQULKWYERKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091669
• PubChem SID: 162099534
• PubChem CID: 52903549

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4002857
• LogD (pH = 7.4): -2.6538122
• Log P: -0.37113786
• Molar Refractivity: 66.2584 cm^3
• Polarizability: 24.800602 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.367

Product Information

• Purity: 95%