![CAS 1273564-15-0 6-Trifluoromethyl-[1,4]Diazepane-1-Carboxylic Acid Tert-Butyl Ester(WX604052) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1273564-15-0.gif)
CAS RN: 1273564-15-0
6-Trifluoromethyl-[1,4]Diazepane-1-Carboxylic Acid Tert-Butyl Ester(WX604052)
- Product code: SSC-034865
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1273564-15-0 / tert-butyl 6-(trifluoromethyl)-1,4-diazepane-1-carboxylate
Basic Information
CAS
1273564-15-0
Multi CAS
No
Molecular Formula
C11H19F3N2O2
Molecular Weight
268.280000
Exact Mass
268.139862
SMILES
CC(C)(C)OC(=O)N1CCNCC(C1)C(F)(F)F
InChI
InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-15-6-8(7-16)11(12,13)14/h8,15H,4-7H2,1-3H3
InChIKey
CWQGBNGEHCBHCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.22
TPSA
41.57
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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