2-(3-aminopropyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 114497
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C13H15N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,9-10,14H2
• InChIKey: YSPMOKARTYZIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(3-aminopropyl)-6-phenylpyridazin-3-one
• Synonyms: 2-(3-aminopropyl)-6-phenylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD11891054
• PubChem SID: 162099456
• PubChem CID: 12940307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1618633
• LogD (pH = 7.4): -1.4358708
• Log P: 0.84653455
• Molar Refractivity: 68.4153 cm^3
• Polarizability: 25.698576 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.6

Product Information

• Purity: 95%