4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 117198
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1c(c2c(c(=O)n1c1ccccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H10N2O3/c18-14-12-9-5-4-8-11(12)13(15(19)20)16-17(14)10-6-2-1-3-7-10/h1-9H,(H,19,20)
• InChIKey: IDQNQFANWGYNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-phenylphthalazine-1-carboxylic acid
• Synonyms: 4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid; 4-Oxo-3-phenyl-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• CAS Number: 57531-19-8
• MDL Number: MFCD00138610
• PubChem SID: 162102156
• PubChem CID: 230918

CALCULATED PROPERTIES

• Acid pKa: 2.367271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3103145
• LogD (pH = 7.4): -0.83978754
• Log P: 2.6762629
• Molar Refractivity: 72.4655 cm^3
• Polarizability: 27.113821 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.715

Product Information

• Purity: 95+%