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CAS 7594-51-6 Methyl 3,3,3-Trifluoro-2-hydroxy-2-trifluoromethylpropionate molecular structure lightbox
CAS RN: 7594-51-6

Methyl 3,3,3-Trifluoro-2-hydroxy-2-trifluoromethylpropionate

  • Product code: SSC-185376
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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 7594-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

7594-51-6 / methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

Standard CAS: 7594-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7594-51-6
Multi CAS
No
Molecular Formula
C5F6H4O3
Molecular Weight
226.070000
Exact Mass
226.006463
InChI
InChI=1S/C5H4F6O3/c1-14-2(12)3(13,4(6,7)8)5(9,10)11/h13H,1H3
InChIKey
GZNNMGJAIPPJBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.08
TPSA
46.53

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.5
Consensus LogP
1.14
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.38

Drug-likeness / Medicinal Chemistry

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

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