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CAS 659-72-3 Ethyl 4,4-difluoropentanoate molecular structure lightbox
CAS RN: 659-72-3

Ethyl 4,4-difluoropentanoate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250730 1g In stock Inquiry
Batchno.20250831 250mg In stock Inquiry
Batchno.20250129 5g In stock Inquiry
  • Product code: SSC-175520
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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 659-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

659-72-3 / ethyl 4,4-difluoropentanoate

Standard CAS: 659-72-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
659-72-3
Multi CAS
Yes
Molecular Formula
C7F2H12O2
Molecular Weight
166.170000
Exact Mass
166.080536
InChI
InChI=1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3
InChIKey
BMPDDDGLNXKZFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
36.49
TPSA
26.3

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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