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CAS 286441-66-5 2-METHOXY-4-TRIFLUOROMETHYL METHYLBENZOATE molecular structure lightbox
CAS RN: 286441-66-5

2-METHOXY-4-TRIFLUOROMETHYL METHYLBENZOATE

  • Product code: SSC-130148
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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 286441-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

286441-66-5 / methyl 2-methoxy-4-(trifluoromethyl)benzoate

Standard CAS: 286441-66-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
286441-66-5
Multi CAS
No
Molecular Formula
C10H9F3O3
Molecular Weight
234.170000
Exact Mass
234.050379
SMILES
COC1=C(C=CC(=C1)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C10H9F3O3/c1-15-8-5-6(10(11,12)13)3-4-7(8)9(14)16-2/h3-5H,1-2H3
InChIKey
IQJONCSBFGWAGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.34
TPSA
35.53

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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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