CAS RN: 2448398-05-6
Benzenamine, 2,6-dibromo-N-(2-nitrophenyl)-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2448398-05-6
- Purity/Analytical Methods: >99.0%
2448398-05-6 / 2,6-dibromo-N-(2-nitrophenyl)aniline
Basic Information
CAS
2448398-05-6
Multi CAS
No
Molecular Formula
C12H8Br2N2O2
Molecular Weight
372.010000
Exact Mass
371.893200
SMILES
C1=CC=C(C(=C1)NC2=C(C=CC=C2Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C12H8Br2N2O2/c13-8-4-3-5-9(14)12(8)15-10-6-1-2-7-11(10)16(17)18/h1-7,15H
InChIKey
PPLTWUJTDGAFEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.22
TPSA
55.17
LogP / Solubility
WLOGP
4.86
MLOGP
4.3
XLogP3
5
Consensus LogP
4.72
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
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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