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CAS 1782101-23-8 Pentanedioic acid, 2,2-difluoro-, 5-(1,1-dimethylethyl) 1-ethyl ester molecular structure lightbox
CAS RN: 1782101-23-8

Pentanedioic acid, 2,2-difluoro-, 5-(1,1-dimethylethyl) 1-ethyl ester

  • Product code: SSC-078567
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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 1782101-23-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1782101-23-8 / 5-O-tert-butyl 1-O-ethyl 2,2-difluoropentanedioate

Standard CAS: 1782101-23-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1782101-23-8
Multi CAS
No
Molecular Formula
C11H18F2O4
Molecular Weight
252.250000
Exact Mass
252.117315
SMILES
CCOC(=O)C(CCC(=O)OC(C)(C)C)(F)F
InChI
InChI=1S/C11H18F2O4/c1-5-16-9(15)11(12,13)7-6-8(14)17-10(2,3)4/h5-7H2,1-4H3
InChIKey
FPMMELFOLPHKFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
56.66
TPSA
52.6

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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