2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid

• ChemBase ID: 289659
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: OC(=O)c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1
• Canonical SMILES: OC(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
• InChIKey: PAXLJNGPFJEKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
• Synonyms: 2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid

Database IDs

• CAS Number: 763114-26-7
• MDL Number: MFCD14636678
• PubChem SID: 180675190
• PubChem CID: 24811740

CALCULATED PROPERTIES

• Acid pKa: 3.2701848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25854534
• LogD (pH = 7.4): -0.96267194
• Log P: 2.4696589
• Molar Refractivity: 78.1908 cm^3
• Polarizability: 28.48372 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%