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

• ChemBase ID: 114498
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)F)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H14FN3O/c14-11-4-2-10(3-5-11)12-6-7-13(18)17(16-12)9-1-8-15/h2-7H,1,8-9,15H2
• InChIKey: MYLBHOZLVCNXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11891061
• PubChem SID: 162100662
• PubChem CID: 51663610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0191612
• LogD (pH = 7.4): -1.2931689
• Log P: 0.98923653
• Molar Refractivity: 68.6317 cm^3
• Polarizability: 25.366543 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.753

Product Information

• Purity: 95%