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CAS 1303972-95-3 1-tert-butyl 4-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate molecular structure lightbox
CAS RN: 1303972-95-3

1-tert-butyl 4-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate

  • Product code: SSC-037021
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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 1303972-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1303972-95-3 / 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate

Standard CAS: 1303972-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1303972-95-3
Multi CAS
No
Molecular Formula
C13H21F2NO4
Molecular Weight
293.310000
Exact Mass
293.143864
SMILES
CCOC(=O)C1CCN(CC1(F)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21F2NO4/c1-5-19-10(17)9-6-7-16(8-13(9,14)15)11(18)20-12(2,3)4/h9H,5-8H2,1-4H3
InChIKey
VAUFIYFDCANVBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.49
TPSA
55.84

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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