CAS RN: 608515-90-8
2-Trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester
- Product code: SSC-169527
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 | Shenzhen | Inquiry |
608515-90-8 / [2-(trifluoromethyl)pyrimidin-5-yl]methanol
Basic Information
CAS
608515-90-8
Multi CAS
Yes
Molecular Formula
C6F3H5N2O
Molecular Weight
178.110000
Exact Mass
178.035397
InChI
InChI=1S/C6H5F3N2O/c7-6(8,9)5-10-1-4(3-12)2-11-5/h1-2,12H,3H2
InChIKey
OXTLPDJYINUPDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.96
TPSA
46.01
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.2
Consensus LogP
0.69
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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