2-(3-aminopropyl)-6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114499
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)OC)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C14H17N3O2/c1-19-12-5-3-11(4-6-12)13-7-8-14(18)17(16-13)10-2-9-15/h3-8H,2,9-10,15H2,1H3
• InChIKey: TZGWOUCNOXYHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091667
• PubChem SID: 162099593
• PubChem CID: 13136135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3195345
• LogD (pH = 7.4): -1.5935421
• Log P: 0.6888633
• Molar Refractivity: 74.8785 cm^3
• Polarizability: 28.213903 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.556

Product Information

• Purity: 95%