CAS RN: 2138882-71-8
KEA1-97
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-102550
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: 0.1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2138882-71-8 / 4,6-dichloro-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-amine
Basic Information
CAS
2138882-71-8
Multi CAS
No
Molecular Formula
C15H9Cl2FN4
Molecular Weight
335.200000
Exact Mass
334.018830
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)F)NC3=NC(=NC(=N3)Cl)Cl
InChI
InChI=1S/C15H9Cl2FN4/c16-13-20-14(17)22-15(21-13)19-12-7-3-10(4-8-12)9-1-5-11(18)6-2-9/h1-8H,(H,19,20,21,22)
InChIKey
DUROVTLUQOYUPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.97
TPSA
50.7
LogP / Solubility
WLOGP
4.73
MLOGP
4.18
XLogP3
5.5
Consensus LogP
4.8
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
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)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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