6-tert-butyl-8-fluoro-1,2-dihydrophthalazin-1-one

• ChemBase ID: 290326
• Molecular Formular: C12H13FN2O
• Molecular Mass: 220.2428232
• Monoisotopic Mass: 220.10119127
• SMILES: O=c1[nH]ncc2c1c(F)cc(C(C)(C)C)c2
• Canonical SMILES: Fc1cc(cc2c1c(=O)[nH]nc2)C(C)(C)C
• InChI: InChI=1S/C12H13FN2O/c1-12(2,3)8-4-7-6-14-15-11(16)10(7)9(13)5-8/h4-6H,1-3H3,(H,15,16)
• InChIKey: UQLKXNSVRRFDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-8-fluoro-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 6-tert-butyl-8-fluoro-2H-phthalazin-1-one
• Synonyms: 6-(tert-Butyl)-8-fluorophthalazin-1(2H)-one

Database IDs

• CAS Number: 1242156-59-7
• PubChem SID: 180675857
• PubChem CID: 59473765

CALCULATED PROPERTIES

• Acid pKa: 10.021876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6776357
• LogD (pH = 7.4): 2.6767294
• Log P: 2.677647
• Molar Refractivity: 61.0598 cm^3
• Polarizability: 21.966322 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%