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CAS 22515-17-9 Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate molecular structure lightbox
CAS RN: 22515-17-9

Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 50mg Out of stock 15 business days Inquiry
  • Product code: SSC-110093
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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 22515-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22515-17-9 / ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

Standard CAS: 22515-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22515-17-9
Multi CAS
No
Molecular Formula
C9H12F2O3
Molecular Weight
206.190000
Exact Mass
206.075451
SMILES
CCOC(=O)C1CC(CCC1=O)(F)F
InChI
InChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h6H,2-5H2,1H3
InChIKey
IYUYMCKYKODONH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.93
TPSA
43.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.6
Consensus LogP
1.51
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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