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CAS 1092693-73-6 2,2-Difluoro-3-[(2-Methyl-1-oxo-2-propen-1-yl)oxy]pentanoic acid 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1092693-73-6

2,2-Difluoro-3-[(2-Methyl-1-oxo-2-propen-1-yl)oxy]pentanoic acid 1,1-diMethylethyl ester

  • Product code: SSC-010511
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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 1092693-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1092693-73-6 / tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

tert-Butyl 2,2-difluoro-3-(methacryloyloxy)pentanoate | MFCD26743594 | tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

Standard CAS: 1092693-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092693-73-6
Multi CAS
No
Molecular Formula
C13H20F2O4
Molecular Weight
278.290000
Exact Mass
278.132965
SMILES
CCC(C(C(=O)OC(C)(C)C)(F)F)OC(=O)C(=C)C
InChI
InChI=1S/C13H20F2O4/c1-7-9(18-10(16)8(2)3)13(14,15)11(17)19-12(4,5)6/h9H,2,7H2,1,3-6H3
InChIKey
ADENAGIXOIHEFR-UHFFFAOYSA-N
Synonyms
tert-Butyl 2,2-difluoro-3-(methacryloyloxy)pentanoate MFCD26743594 tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate C13H20F2O4 2,2-Difluoro-3-[(2-Methyl-1-oxo-2-propen-1-yl)oxy]pentanoic acid 1,1-diMethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
65.78
TPSA
52.6

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
3.6
Consensus LogP
3
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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