3-bromo-8-methyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285628
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: n12c(=O)c3c(nc1C(CC2)Br)cccc3C
• Canonical SMILES: BrC1CCn2c1nc1cccc(c1c2=O)C
• InChI: InChI=1S/C12H11BrN2O/c1-7-3-2-4-9-10(7)12(16)15-6-5-8(13)11(15)14-9/h2-4,8H,5-6H2,1H3
• InChIKey: OUIFRMPXEPQQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-8-methyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-bromo-8-methyl-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-bromo-8-methyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602594
• PubChem SID: 180671159
• PubChem CID: 73994740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.333218
• LogD (pH = 7.4): 2.3337612
• Log P: 2.3337681
• Molar Refractivity: 67.7062 cm^3
• Polarizability: 24.292002 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%