2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetic acid

• ChemBase ID: 24937
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c19-14(20)10-18-16(21)13-9-5-4-8-12(13)15(17-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
• InChIKey: GYXUGIHFRFKEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (1-oxo-4-phenylphthalazin-2-yl)acetic acid
• Synonyms: (1-oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid; (1-Oxo-4-phenylphthalazin-2(1H)-yl)acetic acid

Database IDs

• CAS Number: 127828-88-0
• MDL Number: MFCD00227458
• PubChem SID: 160988244
• PubChem CID: 819382

CALCULATED PROPERTIES

• Acid pKa: 3.3821545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33337915
• LogD (pH = 7.4): -0.9690588
• Log P: 2.438399
• Molar Refractivity: 77.1503 cm^3
• Polarizability: 28.773605 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false