CAS RN: 1805469-84-4
3-Nitro-3-methyl-6-bromoanisole
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250612 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1805469-84-4
- Purity/Analytical Methods: >99.0%
1805469-84-4 / 1-bromo-2-methoxy-4-methyl-3-nitrobenzene
Basic Information
CAS
1805469-84-4
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
CC1=C(C(=C(C=C1)Br)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO3/c1-5-3-4-6(9)8(13-2)7(5)10(11)12/h3-4H,1-2H3
InChIKey
ACAOIEWKLJOSPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.09
TPSA
52.37
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.61
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
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)
-2.32
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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- Product Code: starshine_CAS1805474-55-8
- Purity/Analytical method: >99.0%
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