CAS RN: 39053-40-2
3-NITRO-2-METHYL-BENZYLBROMIDE
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.20260620 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN926400
39053-40-2 / 1-(bromomethyl)-2-methyl-3-nitrobenzene
Basic Information
CAS
39053-40-2
Multi CAS
No
Molecular Formula
BC8H8O2Rn
Molecular Weight
230.060000
Exact Mass
228.973840
InChI
InChI=1S/C8H8BrNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey
KPWVALMTRXELOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.46
TPSA
43.14
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.14
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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