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

• ChemBase ID: 285631
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: n12c(=O)c3c(nc1C(Br)CCC2)cccc3C
• Canonical SMILES: BrC1CCCn2c1nc1cccc(c1c2=O)C
• InChI: InChI=1S/C13H13BrN2O/c1-8-4-2-6-10-11(8)13(17)16-7-3-5-9(14)12(16)15-10/h2,4,6,9H,3,5,7H2,1H3
• InChIKey: BNZYXDFQJTYONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602597
• PubChem SID: 180671162
• PubChem CID: 73994743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8506079
• LogD (pH = 7.4): 2.8511243
• Log P: 2.8511307
• Molar Refractivity: 72.3508 cm^3
• Polarizability: 26.108072 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%