![CAS 2754428-18-5 2,5-Cyclohexadiene-1,4-dione, 2-[(1,3-dimethylbutyl)amino]-5-(phenylamino)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2754428-18-5.gif)
CAS RN: 2754428-18-5
2,5-Cyclohexadiene-1,4-dione, 2-[(1,3-dimethylbutyl)amino]-5-(phenylamino)-
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 100mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20251025 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251023 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260306 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250206 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20251015 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260304 | 5mg | In stock | Shanghai | Inquiry |
- Product code: SSC-127069
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2754428-18-5 / 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
2754428-18-5
Multi CAS
No
Molecular Formula
C18H22N2O2
Molecular Weight
298.400000
Exact Mass
298.168128
SMILES
CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChIKey
UBMGKRIXKUIXFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.3
TPSA
58.2
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
4.1
Consensus LogP
3.28
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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
Yes
Synthetic Accessibility
3
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