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CAS 295330-86-8 3-chloro-2,4,5-trifluoro-Benzenepropanoic acid ethyl ester molecular structure lightbox
CAS RN: 295330-86-8

3-chloro-2,4,5-trifluoro-Benzenepropanoic acid ethyl ester

  • Product code: SSC-132473
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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 295330-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

295330-86-8 / tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate

Standard CAS: 295330-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
295330-86-8
Multi CAS
No
Molecular Formula
C13H26N2O5S
Molecular Weight
322.420000
Exact Mass
322.156243
InChI
InChI=1S/C13H26N2O5S/c1-13(2,3)20-12(16)15-9-7-14(8-10-15)6-5-11-19-21(4,17)18/h5-11H2,1-4H3
InChIKey
FVODWHVTHJKQDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
79.66
TPSA
76.15

LogP / Solubility

WLOGP
0.91
MLOGP
0.81
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

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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