5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one

Base Information

• Chemical Name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
• CAS No.: 311795-38-7
• Molecular Formula: C₂₇H₂₇BrN₂O
• Molecular Weight: 475.428
• DSSTox Substance ID: DTXSID90389215
• Nikkaji Number: J3.381.668E
• Wikidata: Q27127161
• Metabolomics Workbench ID: 61038
• ChEMBL ID: CHEMBL2133369
• Mol file: 311795-38-7.mol

Synonyms:5-(3-bromo-4-(dimethylamino)phenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo(a)phenanthridin-4(1H)-one

Chemical Property of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one

Chemical Property:

• Boiling Point: 623.2±55.0 °C(Predicted)
• PKA: 4.09±0.42(Predicted)
• PSA: 32.34000
• Density: 1.39±0.1 g/cm3(Predicted)
• LogP: 7.11580
• Storage Temp.: 2-8°C
• Solubility.: Soluble in DMSO (up to 11 mg/ml) or in Ethanol (up to 1 mg/ml with warming)
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 474.13068
• Heavy Atom Count: 31
• Complexity: 744

Purity/Quality:

99%, ^*data from raw suppliers

5-[3-Bromo-4-(dimethylamino)phenyl]-2,3,5,6-tetrahydro-2,2-dimethylbenzo[a]phenanthridin-4(1H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C
• Description: GAC Inhibitor 968 (311795-38-7) is an allosteric inhibitor of glutaminase C (GAC).1 Inhibition of GAC blocks oncogenic transformation induced by Rho GTPases in fibroblasts and B lymphoma cells with no effect on normal cells.2 Inhibits liver-type glutaminase GLS2 and suppresses breast tumor growth in vivo.3,4 Reverses acquired erlotinib resistance in non-small cell lung cancer.5
• Uses: Glutaminase inhibitor 968 has been used to study the role of glutamine metabolism in macrophage activation.

Technology Process of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one

There total 2 articles about 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-bromo-4-(N,N-dimethylamino)benzaldehyde (56479-63-1) + dimedone (126-81-8) + naphthalen-2-ylamine (91-59-8) → 5-(3-bromo-4-(dimethylamino)phenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one (311795-38-7)

Guidance literature:

In ethanol; for 1h; Reflux;

Reference yield:

4-dimethylamino-benzaldehyde (100-10-7) → 5-(3-bromo-4-(dimethylamino)phenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one (311795-38-7)

Guidance literature:

Multi-step reaction with 2 steps

1: N-Bromosuccinimide / 1,4-dioxane / 3 h / 20 °C

2: ethanol / 1 h / Reflux

With N-Bromosuccinimide; In 1,4-dioxane; ethanol;

upstream raw materials:

4-dimethylamino-benzaldehyde

3-bromo-4-(N,N-dimethylamino)benzaldehyde

dimedone

naphthalen-2-ylamine

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