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

• ChemBase ID: 24936
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1n(c(=O)c2c(c1c1ccccc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N2O3/c20-15(21)10-11-19-17(22)14-9-5-4-8-13(14)16(18-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
• InChIKey: FDEHZLRHPXQYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-oxo-4-phenylphthalazin-2-yl)propanoic acid
• Synonyms: 3-(1-Oxo-4-phenylphthalazin-2(1H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD02729449
• PubChem SID: 160988243
• PubChem CID: 3473723

CALCULATED PROPERTIES

• Acid pKa: 3.8505025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0203253
• LogD (pH = 7.4): -0.56386364
• Log P: 2.6754117
• Molar Refractivity: 81.8497 cm^3
• Polarizability: 30.610613 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false