6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 800787
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c1(ccc2c(=O)n(ncc2c1)c1c(c(ccc1)Cl)CO)C(C)(C)C
• Canonical SMILES: OCc1c(Cl)cccc1n1ncc2c(c1=O)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H19ClN2O2/c1-19(2,3)13-7-8-14-12(9-13)10-21-22(18(14)24)17-6-4-5-16(20)15(17)11-23/h4-10,23H,11H2,1-3H3
• InChIKey: MUFXHEDRTKEQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]phthalazin-1-one
• Synonyms: 6-tert-butyl-2-(3-chloro-2-(hydroxymethyl)phenyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

• Acid pKa: 14.397943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2532744
• LogD (pH = 7.4): 4.2532744
• Log P: 4.2532744
• Molar Refractivity: 97.1384 cm^3
• Polarizability: 36.36914 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%