CAS RN: 162967-90-0
5,8-Dibromo-2,3-bis(4-methoxyphenyl)quinoxaline
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: ICTD4653
- Purity/Analytical Methods: >98.0%(HPLC)
162967-90-0 / 5,8-dibromo-2,3-bis(4-methoxyphenyl)quinoxaline
Basic Information
CAS
162967-90-0
Multi CAS
No
Molecular Formula
C22H16Br2N2O2
Molecular Weight
500.200000
Exact Mass
499.955800
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3N=C2C4=CC=C(C=C4)OC)Br)Br
InChI
InChI=1S/C22H16Br2N2O2/c1-27-15-7-3-13(4-8-15)19-20(14-5-9-16(28-2)10-6-14)26-22-18(24)12-11-17(23)21(22)25-19/h3-12H,1-2H3
InChIKey
PEHOANSJGUIQOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
22
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
118.91
TPSA
44.24
LogP / Solubility
WLOGP
6.51
MLOGP
5.76
XLogP3
5.9
Consensus LogP
6.06
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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![CAS 333432-27-2 4,7-Dibromo[1,2,5]thiadiazolo[3,4-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4442-jpgcontextbwfzdgvyfhjvb3r8mzuzntn8aw1hz2uvanblz3xomdkvadk0lzg5mzayotazmdmwmdyvrdq0ndiuanbnfdjmythlytgxzmywnjg2mgqyyzfjnzcwywe0yznjm2iwnjjjndmxnzkwm2uyzmi3nwu2otc4mdhmmtrjywm5nty.jpeg)
