CAS RN: 62235-61-4
3-(BROMOMETHYL)QUINOXALIN-2(1H)-ONE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS62235-61-4
- Purity/Analytical Methods: >99.0%
62235-61-4 / 3-(bromomethyl)-1H-quinoxalin-2-one
Basic Information
CAS
62235-61-4
Multi CAS
Yes
Molecular Formula
BC9H7ORn2
Molecular Weight
239.070000
Exact Mass
237.974180
InChI
InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)
InChIKey
SOTAKCFOTFCVSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.99
TPSA
45.75
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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
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