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CAS 317-60-2 ETHYL 4-TRIFLUOROMETHYLINDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 317-60-2

ETHYL 4-TRIFLUOROMETHYLINDOLE-2-CARBOXYLATE

  • Product code: SSC-137116
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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 317-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

317-60-2 / ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

Standard CAS: 317-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
317-60-2
Multi CAS
No
Molecular Formula
C12F3H10NO2
Molecular Weight
257.210000
Exact Mass
257.066363
InChI
InChI=1S/C12H10F3NO2/c1-2-18-11(17)10-6-7-8(12(13,14)15)4-3-5-9(7)16-10/h3-6,16H,2H2,1H3
InChIKey
IWNCVQAHOSPMNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.26
TPSA
42.09

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
4.1
Consensus LogP
3.48
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

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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