CAS RN: 38609-76-6
Wang-Yu non-directed C-H functionalization ligand
- Product code: SSC-146242
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
38609-76-6 / 3,5-bis(trifluoromethyl)-1H-pyridin-2-one
Basic Information
CAS
38609-76-6
Multi CAS
No
Molecular Formula
C7F6H3NO
Molecular Weight
231.090000
Exact Mass
231.011883
InChI
InChI=1S/C7H3F6NO/c8-6(9,10)3-1-4(7(11,12)13)5(15)14-2-3/h1-2H,(H,14,15)
InChIKey
IWSJDZMIJFAEBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.07
TPSA
32.86
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
1.5
Consensus LogP
2.01
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.42
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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