7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 255130
• Molecular Formular: C8H4F3N3O2
• Molecular Mass: 231.1314696
• Monoisotopic Mass: 231.02556104
• SMILES: c12[nH]c(=O)[nH]c(=O)c1ccc(n2)C(F)(F)F
• Canonical SMILES: O=c1[nH]c2nc(ccc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)4-2-1-3-5(12-4)13-7(16)14-6(3)15/h1-2H,(H2,12,13,14,15,16)
• InChIKey: CFHGKXKFXKJQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 7-(trifluoromethyl)-1H,3H-pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09971445
• PubChem SID: 164311040
• PubChem CID: 12158110

CALCULATED PROPERTIES

• Acid pKa: 9.1936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0373445
• LogD (pH = 7.4): 2.0305855
• Log P: 2.0374315
• Molar Refractivity: 47.5344 cm^3
• Polarizability: 16.215069 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%