![CAS 252950-56-4 2,5-Cyclohexadiene-1,4-dione, 2,5-bis[(2-methylphenyl)amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/252950-56-4.gif)
CAS RN: 252950-56-4
2,5-Cyclohexadiene-1,4-dione, 2,5-bis[(2-methylphenyl)amino]-
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.20260202 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS252950-56-4
- Purity/Analytical Methods: >99.0%
252950-56-4 / 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
252950-56-4
Multi CAS
No
Molecular Formula
C20H18N2O2
Molecular Weight
318.400000
Exact Mass
318.136828
SMILES
CC1=CC=CC=C1NC2=CC(=O)C(=CC2=O)NC3=CC=CC=C3C
InChI
InChI=1S/C20H18N2O2/c1-13-7-3-5-9-15(13)21-17-11-20(24)18(12-19(17)23)22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3
InChIKey
QJOYQAODZKIBDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.78
TPSA
58.2
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
4.3
Consensus LogP
3.79
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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