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

• ChemBase ID: 10828
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-7-8-4-2-3-5-9(8)11(16)13(12-7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: SAVCCTSOVBCYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68775-82-6
• MDL Number: MFCD00450374
• PubChem SID: 160974135
• PubChem CID: 819380

CALCULATED PROPERTIES

• Acid pKa: 3.328244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6193265
• LogD (pH = 7.4): -2.8832705
• Log P: 0.53669345
• Molar Refractivity: 56.9776 cm^3
• Polarizability: 21.087027 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%