CAS RN: 20458-51-9
1-NONYL-PYRROLE-2,5-DIONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250218 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS20458-51-9
- Purity/Analytical Methods: >99.0%
20458-51-9 / 1-nonylpyrrole-2,5-dione
Basic Information
CAS
20458-51-9
Multi CAS
No
Molecular Formula
C13H21NO2
Molecular Weight
223.310000
Exact Mass
223.157229
SMILES
CCCCCCCCCN1C(=O)C=CC1=O
InChI
InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(14)16/h9-10H,2-8,11H2,1H3
InChIKey
UNJAMUMWPRRGHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
63.85
TPSA
37.38
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
4.3
Consensus LogP
3.1
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.19
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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