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CAS 317-59-9 4-(trifluoroMethyl)-1h-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 317-59-9

4-(trifluoroMethyl)-1h-indole-2-carboxylic acid

  • Product code: SSC-137115
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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 317-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

317-59-9 / 4-(trifluoromethyl)-1H-indole-2-carboxylic acid

Standard CAS: 317-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
317-59-9
Multi CAS
No
Molecular Formula
C10F3H6NO2
Molecular Weight
229.150000
Exact Mass
229.035063
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-2-1-3-7-5(6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
InChIKey
MOVKDRSEEJWXRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50.26
TPSA
53.09

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-2.07

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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