CAS RN: 1597448-00-4
2,2′-((((4-nitro-1,3-phenylene)bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260108 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1597448-00-4
- Purity/Analytical Methods: >99.0%
1597448-00-4 / 2-[2-[3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrophenoxy]ethoxy]ethanol
Basic Information
CAS
1597448-00-4
Multi CAS
No
Molecular Formula
C14H21NO8
Molecular Weight
331.320000
Exact Mass
331.126717
SMILES
C1=CC(=C(C=C1OCCOCCO)OCCOCCO)[N+](=O)[O-]
InChI
InChI=1S/C14H21NO8/c16-3-5-20-7-9-22-12-1-2-13(15(18)19)14(11-12)23-10-8-21-6-4-17/h1-2,11,16-17H,3-10H2
InChIKey
ZSISQPQPHUHHBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
79.9
TPSA
120.52
LogP / Solubility
WLOGP
0.37
MLOGP
0.34
Consensus LogP
0.24
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-4.48
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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