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CAS 2006277-57-0 Ethyl 3-(2,2,2-Trifluoro-1-hydroxyethyl)benzoate molecular structure lightbox
CAS RN: 2006277-57-0

Ethyl 3-(2,2,2-Trifluoro-1-hydroxyethyl)benzoate

  • Product code: SSC-094505
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2006277-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry

2006277-57-0 / ethyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

Standard CAS: 2006277-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-57-0
Multi CAS
No
Molecular Formula
C11H11F3O3
Molecular Weight
248.200000
Exact Mass
248.066029
SMILES
CCOC(=O)C1=CC=CC(=C1)C(C(F)(F)F)O
InChI
InChI=1S/C11H11F3O3/c1-2-17-10(16)8-5-3-4-7(6-8)9(15)11(12,13)14/h3-6,9,15H,2H2,1H3
InChIKey
DXGHMRVHEOQVKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.41
TPSA
46.53

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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