3-bromo-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285607
• Molecular Formular: C11H8BrFN2O
• Molecular Mass: 283.0964232
• Monoisotopic Mass: 281.98040311
• SMILES: n12c(nc3c(c1=O)cc(cc3)F)C(CC2)Br
• Canonical SMILES: Fc1ccc2c(c1)c(=O)n1c(n2)C(CC1)Br
• InChI: InChI=1S/C11H8BrFN2O/c12-8-3-4-15-10(8)14-9-2-1-6(13)5-7(9)11(15)16/h1-2,5,8H,3-4H2
• InChIKey: OQROAOUEPXFPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-bromo-7-fluoro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-bromo-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602575
• PubChem SID: 180671138
• PubChem CID: 22048069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9622862
• LogD (pH = 7.4): 1.963039
• Log P: 1.9630487
• Molar Refractivity: 62.8814 cm^3
• Polarizability: 22.391531 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%