4-(3-fluoro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 241685
• Molecular Formular: C15H11FN2O2
• Molecular Mass: 270.2584432
• Monoisotopic Mass: 270.08045582
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H11FN2O2/c1-20-13-7-6-9(8-12(13)16)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-8H,1H3,(H,18,19)
• InChIKey: USBDKJZRYDSMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(3-fluoro-4-methoxyphenyl)-2H-phthalazin-1-one
• Synonyms: 4-(3-fluoro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD13707711
• PubChem SID: 164297595
• PubChem CID: 10355756

CALCULATED PROPERTIES

• Acid pKa: 11.010119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.721769
• LogD (pH = 7.4): 2.7216759
• Log P: 2.7217703
• Molar Refractivity: 72.8486 cm^3
• Polarizability: 26.771946 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%