CAS RN: 693826-97-0
tert-butyl 3-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-179028
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 | Beijing | Inquiry |
693826-97-0 / tert-butyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate
Basic Information
CAS
693826-97-0
Multi CAS
No
Molecular Formula
C10F3H14NO2
Molecular Weight
237.220000
Exact Mass
237.097663
InChI
InChI=1S/C10H14F3NO2/c1-9(2,3)16-8(15)14-5-4-7(6-14)10(11,12)13/h4H,5-6H2,1-3H3
InChIKey
VYTGKLCSSXKVTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.95
TPSA
29.54
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
1.8
Consensus LogP
2.31
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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