CAS RN: 288251-84-3
ethyl 1-(2-cyano-4-nitrophenyl)piperidine-4-carboxylate
- Product code: SSC-130599
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 | Shenzhen | Inquiry |
288251-84-3 / ethyl 1-(2-cyano-4-nitrophenyl)piperidine-4-carboxylate
Basic Information
CAS
288251-84-3
Multi CAS
No
Molecular Formula
C15H17N3O4
Molecular Weight
303.310000
Exact Mass
303.121906
InChI
InChI=1S/C15H17N3O4/c1-2-22-15(19)11-5-7-17(8-6-11)14-4-3-13(18(20)21)9-12(14)10-16/h3-4,9,11H,2,5-8H2,1H3
InChIKey
AAWOWAKNYZULEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
79.38
TPSA
96.47
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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