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

• ChemBase ID: 121357
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)O)CC(C)C
• Canonical SMILES: CC(Cn1nc(CC(=O)O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)8-16-14(19)11-6-4-3-5-10(11)12(15-16)7-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: WWGCQJIITGFLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetic acid
• Synonyms: 2-(3-isobutyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid

Database IDs

• PubChem SID: 162215710
• PubChem CID: 71308123

CALCULATED PROPERTIES

• Acid pKa: 3.9754844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66220903
• LogD (pH = 7.4): -0.9777206
• Log P: 2.1952417
• Molar Refractivity: 70.9813 cm^3
• Polarizability: 26.577192 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true