2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)propanoic acid

• ChemBase ID: 12575
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1ccc2c(c1)c(nn(c2=O)C(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(n1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H12N2O3/c1-7-9-5-3-4-6-10(9)11(15)14(13-7)8(2)12(16)17/h3-6,8H,1-2H3,(H,16,17)
• InChIKey: WQKSXQSNUARHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)propanoic acid
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)propanoic acid
• Synonyms: 2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD01192100
• PubChem SID: 160975882
• PubChem CID: 2854092

CALCULATED PROPERTIES

• Acid pKa: 3.3889487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9927959
• LogD (pH = 7.4): -2.3002546
• Log P: 1.1054577
• Molar Refractivity: 61.4715 cm^3
• Polarizability: 22.915033 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false