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CAS 207502-47-4 2,2,2-trifluoro-1-(3,4,5-triMethoxyphenyl)ethanol molecular structure lightbox
CAS RN: 207502-47-4

2,2,2-trifluoro-1-(3,4,5-triMethoxyphenyl)ethanol

  • Product code: SSC-097679
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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: 5g
  • 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 207502-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

207502-47-4 / 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanol

Standard CAS: 207502-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207502-47-4
Multi CAS
No
Molecular Formula
C11H13F3O4
Molecular Weight
266.210000
Exact Mass
266.076593
SMILES
COC1=CC(=CC(=C1OC)OC)C(C(F)(F)F)O
InChI
InChI=1S/C11H13F3O4/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10,15H,1-3H3
InChIKey
ZFJMAVOAVACYQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.11
TPSA
47.92

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
1.7
Consensus LogP
2.02
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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