CAS RN: 42794-41-2
METHYL 2-BROMO-2-(2-NITROPHENYL) ACETATE
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.20250527 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS42794-41-2
- Purity/Analytical Methods: >99.0%
42794-41-2 / methyl 2-bromo-2-(2-nitrophenyl)acetate
Basic Information
CAS
42794-41-2
Multi CAS
No
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)8(10)6-4-2-3-5-7(6)11(13)14/h2-5,8H,1H3
InChIKey
ALNXYSMZZZSIHH-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
56.78
TPSA
69.44
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.83
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
2
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