CAS RN: 17078-27-2
4,4′-Bis(dimethylamino)benzil
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-075212
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
17078-27-2 / 1,2-bis[4-(dimethylamino)phenyl]ethane-1,2-dione
Basic Information
CAS
17078-27-2
Multi CAS
No
Molecular Formula
C18H20N2O2
Molecular Weight
296.400000
Exact Mass
296.152478
SMILES
CN(C)C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C18H20N2O2/c1-19(2)15-9-5-13(6-10-15)17(21)18(22)14-7-11-16(12-8-14)20(3)4/h5-12H,1-4H3
InChIKey
AVFUVYIDYFXFSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
90.2
TPSA
40.62
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3.6
Consensus LogP
3.01
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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
2.5
