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CAS 898787-11-6 3′-CARBOETHOXY-2,2,2-TRIFLUOROACETOPHENONE molecular structure lightbox
CAS RN: 898787-11-6

3′-CARBOETHOXY-2,2,2-TRIFLUOROACETOPHENONE

  • Product code: SSC-202007
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • 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 898787-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 1 In Stock Beijing Inquiry
1g ≥97% 1 In Stock Shenzhen Inquiry
0.1g -- 0 Out of Stock Shenzhen Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g -- 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
5g -- 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

898787-11-6 / ethyl 3-(2,2,2-trifluoroacetyl)benzoate

Standard CAS: 898787-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
898787-11-6
Multi CAS
No
Molecular Formula
C11F3H9O3
Molecular Weight
246.180000
Exact Mass
246.050379
InChI
InChI=1S/C11H9F3O3/c1-2-17-10(16)8-5-3-4-7(6-8)9(15)11(12,13)14/h3-6H,2H2,1H3
InChIKey
DIDNWEUOZHFCKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.78
TPSA
43.37

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
3.3
Consensus LogP
2.74
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.37

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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