CAS RN: 90725-68-1
Methyl 2-bromomethyl-5-nitrobenzoate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260131 | 250mg | In stock | Shanghai, Wuhan, Chengdu | Inquiry |
| Batchno.20251227 | 25g | Out of stock | Inquiry | |
| Batchno.20260319 | 5g | In stock | Shanghai, Shenzhen, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS90725-68-1
- Purity/Analytical Methods: >99.0%
90725-68-1 / methyl 2-(bromomethyl)-5-nitrobenzoate
Basic Information
CAS
90725-68-1
Multi CAS
No
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)8-4-7(11(13)14)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey
OAEABYNRBPCSQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.07
TPSA
69.44
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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