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CAS 131454-80-3 5-(broMoMethyl)quinoxaline molecular structure lightbox
CAS RN: 131454-80-3

5-(broMoMethyl)quinoxaline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131454-80-3
  • Purity/Analytical Methods: >99.0%
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131454-80-3 / 5-(bromomethyl)quinoxaline

Standard CAS: 131454-80-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131454-80-3
Multi CAS
No
Molecular Formula
C9H7BrN2
Molecular Weight
223.070000
Exact Mass
221.979260
SMILES
C1=CC(=C2C(=C1)N=CC=N2)CBr
InChI
InChI=1S/C9H7BrN2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-5H,6H2
InChIKey
FKAVQZSQIBPEJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.17
TPSA
25.78

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.2
Consensus LogP
2.31
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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