CAS RN: 90561-85-6
2-BROMO-4-NITRO-1,3,5-TRIMETHYLBENZENE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260509 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS90561-85-6
- Purity/Analytical Methods: >99.0%
90561-85-6 / 2-bromo-1,3,5-trimethyl-4-nitrobenzene
Basic Information
CAS
90561-85-6
Multi CAS
No
Molecular Formula
BC9H10O2Rn
Molecular Weight
244.080000
Exact Mass
242.989490
InChI
InChI=1S/C9H10BrNO2/c1-5-4-6(2)9(11(12)13)7(3)8(5)10/h4H,1-3H3
InChIKey
IUFDRRDWXUSFBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.01
TPSA
43.14
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.5
Consensus LogP
3.22
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-1.88
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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