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CAS 1154319-87-5 Methyl 6-(TrifluoroMethoxy)indole-2-carboxylate molecular structure lightbox
CAS RN: 1154319-87-5

Methyl 6-(TrifluoroMethoxy)indole-2-carboxylate

  • Product code: SSC-015183
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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: 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 1154319-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1154319-87-5 / methyl 6-(trifluoromethoxy)-1H-indole-2-carboxylate

Methyl 6-(Trifluoromethoxy)indole-2-carboxylate | methyl 6-(trifluoromethoxy)-1H-indole-2-carboxylate | C11H8F3NO3

Standard CAS: 1154319-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1154319-87-5
Multi CAS
No
Molecular Formula
C11H8F3NO3
Molecular Weight
259.180000
Exact Mass
259.045628
SMILES
COC(=O)C1=CC2=C(N1)C=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C11H8F3NO3/c1-17-10(16)9-4-6-2-3-7(5-8(6)15-9)18-11(12,13)14/h2-5,15H,1H3
InChIKey
OACWRRPQDLJKOA-UHFFFAOYSA-N
Synonyms
Methyl 6-(Trifluoromethoxy)indole-2-carboxylate methyl 6-(trifluoromethoxy)-1H-indole-2-carboxylate C11H8F3NO3 MFCD12070772 1H-Indole-2-carboxylic acid, 6-(trifluoromethoxy)-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.32
TPSA
51.32

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
3.6
Consensus LogP
2.99
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.28

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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