CAS RN: 69374-79-4
2-(4-BroMo-phenyl)-2-oxo-acetaMide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS69374-79-4
- Purity/Analytical Methods: >99.0%
69374-79-4 / 2-(4-bromophenyl)-2-oxoacetamide
Basic Information
CAS
69374-79-4
Multi CAS
Yes
Molecular Formula
BC8H6O2Rn
Molecular Weight
228.040000
Exact Mass
226.958190
InChI
InChI=1S/C8H6BrNO2/c9-6-3-1-5(2-4-6)7(11)8(10)12/h1-4H,(H2,10,12)
InChIKey
ZLEVNHMPPZPHOU-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
47.67
TPSA
60.16
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
1.4
Consensus LogP
1.17
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.32
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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