2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid

• ChemBase ID: 12828
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1n(c(=O)c2c(c1C(C(=O)O)C)cccc2)C
• Canonical SMILES: OC(=O)C(c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C12H12N2O3/c1-7(12(16)17)10-8-5-3-4-6-9(8)11(15)14(2)13-10/h3-7H,1-2H3,(H,16,17)
• InChIKey: LJHCOVCVTPGZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
• Synonyms: 2-(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD00436652
• PubChem SID: 160976135
• PubChem CID: 3137358

CALCULATED PROPERTIES

• Acid pKa: 3.7499762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2566287
• LogD (pH = 7.4): -1.7907325
• Log P: 1.4939249
• Molar Refractivity: 61.8116 cm^3
• Polarizability: 22.91439 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