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CAS 851314-55-1 ethyl 3-(benzyl(3-ethoxy-3-oxopropyl)aMino)-2,2-difluoropropanoate molecular structure lightbox
CAS RN: 851314-55-1

ethyl 3-(benzyl(3-ethoxy-3-oxopropyl)aMino)-2,2-difluoropropanoate

  • Product code: SSC-193259
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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 851314-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

851314-55-1 / ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2,2-difluoropropanoate

Standard CAS: 851314-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851314-55-1
Multi CAS
No
Molecular Formula
C17F2H23NO4
Molecular Weight
343.400000
Exact Mass
343.159515
InChI
InChI=1S/C17H23F2NO4/c1-3-23-15(21)10-11-20(12-14-8-6-5-7-9-14)13-17(18,19)16(22)24-4-2/h5-9H,3-4,10-13H2,1-2H3
InChIKey
QMSSIOMZIPGJDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
84.55
TPSA
55.84

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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