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

• ChemBase ID: 12830
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1n(c(=O)c2c(c1CCC(=O)O)cccc2)C
• Canonical SMILES: OC(=O)CCc1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-14-12(17)9-5-3-2-4-8(9)10(13-14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: PBEDVFXZQBSYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00436656
• PubChem SID: 160976137
• PubChem CID: 819193

CALCULATED PROPERTIES

• Acid pKa: 3.8868566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7352725
• LogD (pH = 7.4): -2.337006
• Log P: 0.88357294
• Molar Refractivity: 61.7863 cm^3
• Polarizability: 22.915014 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