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CAS RN: 1398504-38-5
2-(1H-Pyrazol-1-yl)-5-(trifluoromethyl)pyrimidine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-050362
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 | Shanghai | Inquiry |
1398504-38-5 / 2-pyrazol-1-yl-5-(trifluoromethyl)pyrimidine
Basic Information
CAS
1398504-38-5
Multi CAS
No
Molecular Formula
C8H5F3N4
Molecular Weight
214.150000
Exact Mass
214.046631
SMILES
C1=CN(N=C1)C2=NC=C(C=N2)C(F)(F)F
InChI
InChI=1S/C8H5F3N4/c9-8(10,11)6-4-12-7(13-5-6)15-3-1-2-14-15/h1-5H
InChIKey
KOJJGAXXRQRERS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
44.16
TPSA
43.6
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.4
Consensus LogP
1.52
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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