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CAS 885279-16-3 5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 885279-16-3

5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-199414
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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 885279-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

885279-16-3 / methyl 5-(trifluoromethoxy)-1-benzothiophene-2-carboxylate

Standard CAS: 885279-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885279-16-3
Multi CAS
No
Molecular Formula
C11F3H7O3S
Molecular Weight
276.230000
Exact Mass
276.006800
InChI
InChI=1S/C11H7F3O3S/c1-16-10(15)9-5-6-4-7(17-11(12,13)14)2-3-8(6)18-9/h2-5H,1H3
InChIKey
SBWDLPVAPIPKRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.85
TPSA
35.53

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
4.3
Consensus LogP
3.69
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-1.86

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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