![CAS 5791-56-0 7-bromo-6-chloro-2H-benzo[b][1,4]oxazin-3(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5791-56-0.gif)
CAS RN: 5791-56-0
7-bromo-6-chloro-2H-benzo[b][1,4]oxazin-3(4H)-one
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS5791-56-0
- Purity/Analytical Methods: >99.0%
5791-56-0 / 7-bromo-6-chloro-4H-1,4-benzoxazin-3-one
Basic Information
CAS
5791-56-0
Multi CAS
No
Molecular Formula
C8H5BRCLNO2
Molecular Weight
262.490000
Exact Mass
260.919220
InChI
InChI=1S/C8H5BrClNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2H,3H2,(H,11,12)
InChIKey
JBSVOFXWZXRDFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.28
TPSA
38.33
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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