CAS RN: 26767-16-8
2-(2-bromophenyl)-2-oxoacetic acid
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS26767-16-8
- Purity/Analytical Methods: >99.0%
26767-16-8 / 2-(2-bromophenyl)-2-oxoacetic acid
Basic Information
CAS
26767-16-8
Multi CAS
No
Molecular Formula
C8H5BRO3
Molecular Weight
229.030000
Exact Mass
227.942210
InChI
InChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
BCGITRTXBFIXCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.11
TPSA
54.37
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
2.1
Consensus LogP
1.78
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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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