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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
696-82-2 / 2,4,6-trifluoropyrimidine
Basic Information
CAS
696-82-2
Multi CAS
Yes
Molecular Formula
C4F3HN2
Molecular Weight
134.060000
Exact Mass
134.009183
InChI
InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
InChIKey
NTSYSQNAPGMSIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
21.91
TPSA
25.78
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
1.5
Consensus LogP
1.06
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
