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

• ChemBase ID: 10827
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)
• InChIKey: AACAKXDXYHEHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-oxo-3H-phthalazin-1-yl)propanoic acid
• Synonyms: 4-(1-Carboxyethyl)-1(2H)-phtalazinone

Database IDs

• CAS Number: 247128-12-7
• MDL Number: MFCD00450373
• PubChem SID: 160974134
• PubChem CID: 2836659

CALCULATED PROPERTIES

• Acid pKa: 3.6460462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5807387
• LogD (pH = 7.4): -2.0562706
• Log P: 1.2702488
• Molar Refractivity: 56.9149 cm^3
• Polarizability: 21.086582 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false