4-(4-methylphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 65996
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
• InChIKey: QBGWUKDMIGJTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(4-methylphenyl)-2H-phthalazin-1-one
• Synonyms: 4-(4-methylphenyl)phthalazin-1(2H)-one; 4-(4-Methylphenyl)-1,2-dihydrophthalazin-1-one

Database IDs

• CAS Number: 51334-85-1
• MDL Number: MFCD00222976
• PubChem SID: 162031735
• PubChem CID: 689106

CALCULATED PROPERTIES

• Acid pKa: 11.011701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2501583
• LogD (pH = 7.4): 3.250067
• Log P: 3.250161
• Molar Refractivity: 71.2102 cm^3
• Polarizability: 26.332304 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.558

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%