CAS RN: 1251760-53-8
diethyl 2-(1-(tert-butoxycarbonyl)piperidin-4-ylidene)Malonate
- Product code: SSC-029884
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 |
1251760-53-8 / diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]propanedioate
Basic Information
CAS
1251760-53-8
Multi CAS
No
Molecular Formula
C17H27NO6
Molecular Weight
341.400000
Exact Mass
341.183838
SMILES
CCOC(=O)C(=C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OCC
InChI
InChI=1S/C17H27NO6/c1-6-22-14(19)13(15(20)23-7-2)12-8-10-18(11-9-12)16(21)24-17(3,4)5/h6-11H2,1-5H3
InChIKey
WXDZKIWMMLRNFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
87.33
TPSA
82.14
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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