6-tert-butyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 800786
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(ccc2c(=O)[nH]ncc2c1)C(C)(C)C
• Canonical SMILES: O=c1[nH]ncc2c1ccc(c2)C(C)(C)C
• InChI: InChI=1S/C12H14N2O/c1-12(2,3)9-4-5-10-8(6-9)7-13-14-11(10)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: ZPZRICGIJPWFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 6-tert-butyl-2H-phthalazin-1-one
• Synonyms: 6-tert-butylphthalazin-1(2H)-one

CALCULATED PROPERTIES

• Acid pKa: 11.255797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.534944
• LogD (pH = 7.4): 2.5348916
• Log P: 2.5349452
• Molar Refractivity: 60.8434 cm^3
• Polarizability: 22.271042 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%