CAS RN: 2256758-32-2
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)thiazole
- Product code: SSC-110351
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 | Hong Kong | Inquiry |
2256758-32-2 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
Basic Information
CAS
2256758-32-2
Multi CAS
No
Molecular Formula
C10H13BF3NO2S
Molecular Weight
279.090000
Exact Mass
279.071215
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CSC(=N2)C(F)(F)F
InChI
InChI=1S/C10H13BF3NO2S/c1-8(2)9(3,4)17-11(16-8)6-5-18-7(15-6)10(12,13)14/h5H,1-4H3
InChIKey
DFAPQWCJJWVGIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
62.83
TPSA
31.35
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.46
Consensus LogP
2.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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