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CAS 18080-67-6 2,3-BIS(BROMOMETHYL)QUINOXALINE 1,4-DIOXIDE molecular structure lightbox
CAS RN: 18080-67-6

2,3-BIS(BROMOMETHYL)QUINOXALINE 1,4-DIOXIDE

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250624 100mg In stock Shanghai Inquiry
Batchno.20250105 250mg In stock Shanghai Inquiry
Batchno.20251224 25mg Out of stock Inquiry
Batchno.20260405 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18080-67-6
  • Purity/Analytical Methods: >99.0%
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18080-67-6 / 2,3-bis(bromomethyl)-4-oxidoquinoxalin-1-ium 1-oxide

Standard CAS: 18080-67-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18080-67-6
Multi CAS
No
Molecular Formula
C10H8Br2N2O2
Molecular Weight
347.990000
Exact Mass
347.893200
SMILES
C1=CC=C2C(=C1)N(C(=C([N+]2=O)CBr)CBr)[O-]
InChI
InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
InChIKey
DQKNFTLRMZOAMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.33
TPSA
50.96

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
1.1
Consensus LogP
2.06
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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