4-(3,4-difluorophenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 251505
• Molecular Formular: C14H8F2N2O
• Molecular Mass: 258.2229264
• Monoisotopic Mass: 258.06046933
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H8F2N2O/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
• InChIKey: OIJGLXYAVFQOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686654
• PubChem SID: 164307415
• PubChem CID: 28805276

CALCULATED PROPERTIES

• Acid pKa: 11.009531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0221424
• LogD (pH = 7.4): 3.022049
• Log P: 3.0221436
• Molar Refractivity: 66.6018 cm^3
• Polarizability: 23.966133 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%