4-(3-amino-4-methylphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 120632
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1N)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H13N3O/c1-9-6-7-10(8-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,16H2,1H3,(H,18,19)
• InChIKey: UYUAAZLOVVWDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-4-methylphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
• Synonyms: 4-(3-amino-4-methylphenyl)phthalazin-1(2H)-one

Database IDs

• PubChem SID: 162214985
• PubChem CID: 662720

CALCULATED PROPERTIES

• Acid pKa: 11.010829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4178526
• LogD (pH = 7.4): 2.421098
• Log P: 2.421235
• Molar Refractivity: 75.9106 cm^3
• Polarizability: 27.468624 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true