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CAS 155134-38-6 1H-INDOLE-3-CARBOXYLIC ACID,7-(TRIFLUOROMETHYL)-,METHYL ESTER molecular structure lightbox
CAS RN: 155134-38-6

1H-INDOLE-3-CARBOXYLIC ACID,7-(TRIFLUOROMETHYL)-,METHYL ESTER

  • Product code: SSC-064444
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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 155134-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

155134-38-6 / methyl 7-(trifluoromethyl)-1H-indole-3-carboxylate

Standard CAS: 155134-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155134-38-6
Multi CAS
No
Molecular Formula
C11H8F3NO2
Molecular Weight
243.180000
Exact Mass
243.050713
SMILES
COC(=O)C1=CNC2=C1C=CC=C2C(F)(F)F
InChI
InChI=1S/C11H8F3NO2/c1-17-10(16)7-5-15-9-6(7)3-2-4-8(9)11(12,13)14/h2-5,15H,1H3
InChIKey
AGBQKKMHXAYNCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.64
TPSA
42.09

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.09

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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