CAS RN: 55502-03-9
1-(4-BROMOBUTOXY)-4-NITROBENZENE
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.20250125 | 100mg / 250mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS55502-03-9
- Purity/Analytical Methods: >99.0%
55502-03-9 / 1-(4-bromobutoxy)-4-nitrobenzene
Basic Information
CAS
55502-03-9
Multi CAS
No
Molecular Formula
BC10H12O3Rn
Molecular Weight
274.110000
Exact Mass
273.000060
InChI
InChI=1S/C10H12BrNO3/c11-7-1-2-8-15-10-5-3-9(4-6-10)12(13)14/h3-6H,1-2,7-8H2
InChIKey
DBRBCFJUEVSKGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
61.62
TPSA
52.37
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-2.16
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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