CAS RN: 515824-43-8
2-CHLORO-N-METHYL-5-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE
- Product code: SSC-158493
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 | Beijing | Inquiry |
515824-43-8 / 2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
Basic Information
CAS
515824-43-8
Multi CAS
No
Molecular Formula
C6H5CLF3N3
Molecular Weight
211.570000
Exact Mass
211.012409
InChI
InChI=1S/C6H5ClF3N3/c1-11-4-3(6(8,9)10)2-12-5(7)13-4/h2H,1H3,(H,11,12,13)
InChIKey
DBZWBBJKHCGBCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.59
TPSA
37.81
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.46
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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