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

• ChemBase ID: 12576
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1cc2c(cc1)c(nn(c2=O)CC)C(C(=O)O)C
• Canonical SMILES: CCn1nc(C(C(=O)O)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-3-15-12(16)10-7-5-4-6-9(10)11(14-15)8(2)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
• InChIKey: XAXREQRLDORKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-ethyl-4-oxophthalazin-1-yl)propanoic acid
• Synonyms: 2-(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD01192101
• PubChem SID: 160975883
• PubChem CID: 2854095

CALCULATED PROPERTIES

• Acid pKa: 3.8443356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19132222
• LogD (pH = 7.4): -1.3907378
• Log P: 1.8507328
• Molar Refractivity: 66.5602 cm^3
• Polarizability: 24.744734 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