4-(2,5-dimethylphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 231589
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(n[nH]c(=O)c2c1cccc2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H14N2O/c1-10-7-8-11(2)14(9-10)15-12-5-3-4-6-13(12)16(19)18-17-15/h3-9H,1-2H3,(H,18,19)
• InChIKey: RTZYUCXEOLWBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(2,5-dimethylphenyl)-2H-phthalazin-1-one
• Synonyms: 4-(2,5-Dimethyl-phenyl)-2H-phthalazin-1-one

Database IDs

• CAS Number: 93517-76-1
• MDL Number: MFCD01104372
• PubChem SID: 164287499
• PubChem CID: 853190

CALCULATED PROPERTIES

• Acid pKa: 11.009886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7635808
• LogD (pH = 7.4): 3.7634878
• Log P: 3.7635825
• Molar Refractivity: 76.2514 cm^3
• Polarizability: 28.098253 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 3.541

Product Information

• Purity: 95%