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

• ChemBase ID: 285611
• Molecular Formular: C12H10BrN3O3
• Molecular Mass: 324.1301
• Monoisotopic Mass: 322.9905532
• SMILES: n12c(nc3c(c1=O)cc([N+](=O)[O-])cc3)C(Br)CCC2
• Canonical SMILES: BrC1CCCn2c1nc1ccc(cc1c2=O)[N+](=O)[O-]
• InChI: InChI=1S/C12H10BrN3O3/c13-9-2-1-5-15-11(9)14-10-4-3-7(16(18)19)6-8(10)12(15)17/h3-4,6,9H,1-2,5H2
• InChIKey: JFHFPBSUBLWOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602578
• PubChem SID: 180671142
• PubChem CID: 73994725

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2776794
• LogD (pH = 7.4): 2.2776935
• Log P: 2.2776935
• Molar Refractivity: 74.6343 cm^3
• Polarizability: 26.436571 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%