CAS RN: 63333-35-7
BROMETHALIN
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.20260225 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS63333-35-7
- Purity/Analytical Methods: >99.0%
63333-35-7 / N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
Basic Information
CAS
63333-35-7
Multi CAS
No
Molecular Formula
C14H7BR3F3N3O4
Molecular Weight
577.930000
Exact Mass
576.791830
InChI
InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
USMZPYXTVKAYST-UHFFFAOYSA-N
Physical Properties
Melting Point
150-151 °C
Density
Bulk density: 2.169 g/mL at 23 °C
Physical Description
Pale yellow odorless solid; [Merck Index] White solid; [Reference #1]
Appearance
Pale yellow crystals
White crystals; powder at 25 °C
Free flowing meal with a slight yellow color
Pale yellow crystals from ethanol
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
102.36
TPSA
89.52
LogP / Solubility
WLOGP
6.58
MLOGP
5.83
XLogP3
6.2
Consensus LogP
6.2
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-9.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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