CAS RN: 1597448-01-5
2,2′-((((4-bromo-6-nitro-1,3-phenylene)bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol)
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.20251219 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1597448-01-5
- Purity/Analytical Methods: >99.0%
1597448-01-5 / 2-[2-[4-bromo-5-[2-(2-hydroxyethoxy)ethoxy]-2-nitrophenoxy]ethoxy]ethanol
Basic Information
CAS
1597448-01-5
Multi CAS
No
Molecular Formula
C14H20BrNO8
Molecular Weight
410.210000
Exact Mass
409.037230
SMILES
C1=C(C(=CC(=C1Br)OCCOCCO)OCCOCCO)[N+](=O)[O-]
InChI
InChI=1S/C14H20BrNO8/c15-11-9-12(16(19)20)14(24-8-6-22-4-2-18)10-13(11)23-7-5-21-3-1-17/h9-10,17-18H,1-8H2
InChIKey
OLHJQEDVACCQIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
87.6
TPSA
120.52
LogP / Solubility
WLOGP
1.13
MLOGP
1.02
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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