CAS RN: 38582-73-9
2-(4-Nitrophenyl)-4,4,5,5-tetramethylimidazoline-3-oxide-1-oxyl Free Radical
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260622 | 100mg | Out of stock | Inquiry |
- Product code: ICTD2295
38582-73-9 / 2-(4-Nitrophenyl)-4,4,5,5-tetramethylimidazoline-3-oxide-1-oxyl Free Radical
Basic Information
CAS
38582-73-9
Multi CAS
Yes
Molecular Formula
C13H16N3O4
Molecular Weight
278.280000
Exact Mass
278.114081
InChI
InChI=1S/C13H16N3O4/c1-12(2)13(3,4)15(18)11(14(12)17)9-5-7-10(8-6-9)16(19)20/h5-8H,1-4H3
InChIKey
BVNMZQREQCFTOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.52
TPSA
92.35
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
1.1
Consensus LogP
1.67
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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