2-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 250793
• Molecular Formular: C14H8F3N3O2
• Molecular Mass: 307.2274296
• Monoisotopic Mass: 307.05686117
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=c1[nH]n(c2ccc(cn2)C(F)(F)F)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H8F3N3O2/c15-14(16,17)8-5-6-11(18-7-8)20-13(22)10-4-2-1-3-9(10)12(21)19-20/h1-7H,(H,19,21)
• InChIKey: VPWISPUGLDMCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-2-yl]-3H-phthalazine-1,4-dione
• Synonyms: 2-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrophthalazine-1,4-dione

Database IDs

• MDL Number: MFCD02347720
• PubChem SID: 164306703
• PubChem CID: 2319862

CALCULATED PROPERTIES

• Acid pKa: 5.8110733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.102394
• LogD (pH = 7.4): 1.3861116
• Log P: 2.2516334
• Molar Refractivity: 71.4194 cm^3
• Polarizability: 25.424156 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.542

Product Information

• Purity: 95%