6-bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 43162
• Molecular Formular: C10H6BrF3N2O
• Molecular Mass: 307.0666496
• Monoisotopic Mass: 305.96155948
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)Br)CC(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(cn2)CC(F)(F)F
• InChI: InChI=1S/C10H6BrF3N2O/c11-6-1-2-8-7(3-6)9(17)16(5-15-8)4-10(12,13)14/h1-3,5H,4H2
• InChIKey: QFZOSUVYVRLTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one
• Synonyms: 6-Bromo-3-(2,2,2-trifluoroethyl)-4(3H)-quinazolinone

Database IDs

• MDL Number: MFCD12025868
• PubChem SID: 162047925
• PubChem CID: 40148064

CALCULATED PROPERTIES

• Acid pKa: 18.854399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6721506
• LogD (pH = 7.4): 2.6722653
• Log P: 2.6722667
• Molar Refractivity: 60.869 cm^3
• Polarizability: 21.274881 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 301 (dec) °C; 300-301°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%