6-bromo-4-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

• ChemBase ID: 285616
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: n12c(nc3c(c1=O)cccc3C)C(Br)CCC2
• Canonical SMILES: BrC1CCCn2c1nc1c(C)cccc1c2=O
• InChI: InChI=1S/C13H13BrN2O/c1-8-4-2-5-9-11(8)15-12-10(14)6-3-7-16(12)13(9)17/h2,4-5,10H,3,6-7H2,1H3
• InChIKey: NISBMGPYKAAAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one
• IUPAC Traditional name: 6-bromo-4-methyl-6H,7H,8H,9H-pyrido[2,1-b]quinazolin-11-one
• Synonyms: 6-bromo-4-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

Database IDs

• MDL Number: MFCD21602582
• PubChem SID: 180671147
• PubChem CID: 73994729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8501344
• LogD (pH = 7.4): 2.8511183
• Log P: 2.8511307
• Molar Refractivity: 72.3508 cm^3
• Polarizability: 26.108078 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%