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CAS 851314-56-2 1-Benzyl-5,5-Difluoro-4-Oxo-Piperidine-3-Carboxylic Acid Ethyl Ester molecular structure lightbox
CAS RN: 851314-56-2

1-Benzyl-5,5-Difluoro-4-Oxo-Piperidine-3-Carboxylic Acid Ethyl Ester

  • Product code: SSC-193260
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 851314-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

851314-56-2 / ethyl 1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

Standard CAS: 851314-56-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
851314-56-2
Multi CAS
Yes
Molecular Formula
C15F2H17NO3
Molecular Weight
297.300000
Exact Mass
297.117650
InChI
InChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKey
GFVJRPGBYSFNTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.8
TPSA
46.61

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-3.19

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
3

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