3-bromo-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285620
• Molecular Formular: C11H8BrClN2O
• Molecular Mass: 299.55102
• Monoisotopic Mass: 297.95085257
• SMILES: n12c(nc3c(c1=O)ccc(c3)Cl)C(CC2)Br
• Canonical SMILES: Clc1ccc2c(c1)nc1n(c2=O)CCC1Br
• InChI: InChI=1S/C11H8BrClN2O/c12-8-3-4-15-10(8)14-9-5-6(13)1-2-7(9)11(15)16/h1-2,5,8H,3-4H2
• InChIKey: SWJVGAWRRWDOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-bromo-6-chloro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-bromo-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602586
• PubChem SID: 180671151
• PubChem CID: 22048077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4242983
• LogD (pH = 7.4): 2.4243903
• Log P: 2.4243915
• Molar Refractivity: 67.4698 cm^3
• Polarizability: 24.528013 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%