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

• ChemBase ID: 114501
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1n(c(=O)ccc1c1ncccc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccccn1
• InChI: InChI=1S/C12H14N4O/c13-7-3-9-16-12(17)6-5-11(15-16)10-4-1-2-8-14-10/h1-2,4-6,8H,3,7,9,13H2
• InChIKey: HFLHOKRROFTMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091668
• PubChem SID: 162100216
• PubChem CID: 52903547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9944406
• LogD (pH = 7.4): -2.2677023
• Log P: 0.0147124715
• Molar Refractivity: 65.8864 cm^3
• Polarizability: 24.804346 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.52453

Product Information

• Purity: 95%