2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]acetic acid

• ChemBase ID: 77422
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1c(c2ccccc2c(=O)n1C)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H11N3O4/c1-15-12(19)8-5-3-2-4-7(8)10(14-15)11(18)13-6-9(16)17/h2-5H,6H2,1H3,(H,13,18)(H,16,17)
• InChIKey: TUSONUJLTMWTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]acetic acid
• IUPAC Traditional name: [(3-methyl-4-oxophthalazin-1-yl)formamido]acetic acid
• Synonyms: [(3,4-Dihydro-3-methyl-4-oxophthalazin-1-yl)carbonylamino]acetic acid

Database IDs

• MDL Number: MFCD09998346
• PubChem SID: 162042295
• PubChem CID: 24220783

CALCULATED PROPERTIES

• Acid pKa: 3.2560375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3114717
• LogD (pH = 7.4): -3.5220277
• Log P: -0.08697893
• Molar Refractivity: 65.4914 cm^3
• Polarizability: 24.208937 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant