![CAS 1254123-54-0 2-broMo-6-chlorobenzo[d]oxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254123-54-0.gif)
CAS RN: 1254123-54-0
2-broMo-6-chlorobenzo[d]oxazole
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1254123-54-0
- Purity/Analytical Methods: >99.0%
1254123-54-0 / 2-bromo-6-chloro-1,3-benzoxazole
Basic Information
CAS
1254123-54-0
Multi CAS
No
Molecular Formula
C7H3BrClNO
Molecular Weight
232.460000
Exact Mass
230.908650
SMILES
C1=CC2=C(C=C1Cl)OC(=N2)Br
InChI
InChI=1S/C7H3BrClNO/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H
InChIKey
XOYKRYNVKQRPNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
46.72
TPSA
26.03
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.8
Consensus LogP
3.3
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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