6-bromo-3-chloro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

• ChemBase ID: 285623
• Molecular Formular: C12H10BrClN2O
• Molecular Mass: 313.5776
• Monoisotopic Mass: 311.96650263
• SMILES: n12c(nc3c(c1=O)ccc(c3)Cl)C(Br)CCC2
• Canonical SMILES: Clc1ccc2c(c1)nc1n(c2=O)CCCC1Br
• InChI: InChI=1S/C12H10BrClN2O/c13-9-2-1-5-16-11(9)15-10-6-7(14)3-4-8(10)12(16)17/h3-4,6,9H,1-2,5H2
• InChIKey: NNFXGRMWQXDSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one
• IUPAC Traditional name: 6-bromo-3-chloro-6H,7H,8H,9H-pyrido[2,1-b]quinazolin-11-one
• Synonyms: 6-bromo-3-chloro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

Database IDs

• MDL Number: MFCD21602589
• PubChem SID: 180671154
• PubChem CID: 73994735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9416628
• LogD (pH = 7.4): 2.941753
• Log P: 2.941754
• Molar Refractivity: 72.1144 cm^3
• Polarizability: 26.33414 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%