CAS RN: 1258639-00-7
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)piperidine-1-carboxylate
- Product code: SSC-031180
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 |
1258639-00-7 / tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)piperidine-1-carboxylate
Basic Information
CAS
1258639-00-7
Multi CAS
No
Molecular Formula
C14H23F2NO4
Molecular Weight
307.330000
Exact Mass
307.159515
SMILES
CCOC(=O)C(C1CCN(CC1)C(=O)OC(C)(C)C)(F)F
InChI
InChI=1S/C14H23F2NO4/c1-5-20-11(18)14(15,16)10-6-8-17(9-7-10)12(19)21-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey
MDXADWMRPONPFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.11
TPSA
55.84
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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