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

• ChemBase ID: 285627
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: n12c(nc3c(c1=O)cc(cc3)C)C(CC2)Br
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n1c(n2)C(CC1)Br
• InChI: InChI=1S/C12H11BrN2O/c1-7-2-3-10-8(6-7)12(16)15-5-4-9(13)11(15)14-10/h2-3,6,9H,4-5H2,1H3
• InChIKey: SCMGNZPFCDZDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602593
• PubChem SID: 180671158
• PubChem CID: 73994739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.331593
• LogD (pH = 7.4): 2.3337407
• Log P: 2.3337681
• Molar Refractivity: 67.7062 cm^3
• Polarizability: 24.290733 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%