CAS RN: 63333-33-5
N-(2,4-dibromophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS63333-33-5
- Purity/Analytical Methods: >99.0%
63333-33-5 / N-(2,4-dibromophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Basic Information
CAS
63333-33-5
Multi CAS
No
Molecular Formula
C14H8BR2F3N3O4
Molecular Weight
499.030000
Exact Mass
498.881320
InChI
InChI=1S/C14H8Br2F3N3O4/c1-20(11-3-2-7(15)4-10(11)16)13-9(14(17,18)19)5-8(21(23)24)6-12(13)22(25)26/h2-6H,1H3
InChIKey
VHPTYDIRFNMYKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
94.66
TPSA
89.52
LogP / Solubility
WLOGP
5.81
MLOGP
5.15
XLogP3
5.5
Consensus LogP
5.49
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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