6-bromo-4-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H-benzo[h]quinolin-2-one

• ChemBase ID: 154869
• Molecular Formular: C22H20BrNO4
• Molecular Mass: 442.3025
• Monoisotopic Mass: 441.05757013
• SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)Nc2c1cc(c1c2cccc1)Br
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1CC(=O)Nc2c1cc(Br)c1c2cccc1
• InChI: InChI=1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)
• InChIKey: KPOXOTVERMGJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H-benzo[h]quinolin-2-one
• IUPAC Traditional name: 6-bromo-4-(3,4,5-trimethoxyphenyl)-1H,3H,4H-benzo[h]quinolin-2-one
• Synonyms: 6-Bromo-3,4-dihydro-4-(3,4,5-trimethoxyphenyl)-benzo[h]quinolin-2(1H)-one; 6-B345TTQ

Database IDs

• CAS Number: 297157-87-0
• MDL Number: MFCD01988835
• PubChem SID: 162249007
• PubChem CID: 2891534

CALCULATED PROPERTIES

• Acid pKa: 13.083865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2226577
• LogD (pH = 7.4): 4.2226567
• Log P: 4.2226577
• Molar Refractivity: 112.2921 cm^3
• Polarizability: 43.666233 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Storage Temperature: 2-8°C

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C22H20BrNO4

DETAILS

Sigma Aldrich - B7438

Biochem/physiol Actions
6-B345TTQ is a non-cytotoxic inhibitor of α4 integrin paxillin interaction.