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

• ChemBase ID: 228908
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1c(c2c(c(=O)n1Cc1ccccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nn(Cc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15-13-9-5-4-8-12(13)14(16(20)21)17-18(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
• InChIKey: ZXWKUKKFDVBJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-benzyl-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Benzyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• CAS Number: 16015-49-9
• MDL Number: MFCD03655875
• PubChem SID: 164284818
• PubChem CID: 2385994

CALCULATED PROPERTIES

• Acid pKa: 2.74247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05232898
• LogD (pH = 7.4): -0.7555085
• Log P: 2.7427773
• Molar Refractivity: 77.3005 cm^3
• Polarizability: 28.778482 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%