CAS RN: 99-81-0
2-Bromo-4′-nitroacetophenone
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTN0473
- Purity/Analytical Methods: >98.0%(GC)
99-81-0 / 2-bromo-1-(4-nitrophenyl)ethanone
Basic Information
CAS
99-81-0
Multi CAS
Yes
Molecular Formula
BC8H6O3Rn
Molecular Weight
244.040000
Exact Mass
242.953110
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
InChIKey
MBUPVGIGAMCMBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.22
TPSA
60.21
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
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
