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

• ChemBase ID: 10921
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N2O3/c20-16(21)11-19-17(22)14-9-5-4-8-13(14)15(18-19)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
• InChIKey: QAGXMQKMEDEMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (4-benzyl-1-oxophthalazin-2-yl)acetic acid
• Synonyms: (4-Benzyl-1-oxo-1H-phthalazin-2-yl)acetic acid; (4-benzyl-1-oxophthalazin-2(1H)-yl)acetic acid

Database IDs

• CAS Number: 114897-85-7
• MDL Number: MFCD00406072
• PubChem SID: 160974228
• PubChem CID: 646907

CALCULATED PROPERTIES

• Acid pKa: 3.5206628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39919508
• LogD (pH = 7.4): -0.9980898
• Log P: 2.3710332
• Molar Refractivity: 81.6995 cm^3
• Polarizability: 30.623556 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false