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

• ChemBase ID: 16999
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(=O)n(ncc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c14-10(15)5-6-13-11(16)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: CNIZVVZEHJBRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-1,2-dihydrophthalazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-oxophthalazin-2-yl)propanoic acid
• Synonyms: 3-(1-Oxo-1H-phthalazin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD04119865
• PubChem SID: 160980306
• PubChem CID: 1093284

CALCULATED PROPERTIES

• Acid pKa: 3.7783124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7953461
• LogD (pH = 7.4): -2.343993
• Log P: 0.92856103
• Molar Refractivity: 57.8582 cm^3
• Polarizability: 21.087894 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