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CAS 1402232-90-9 4-(Oxan-4-yloxy)-3-(trifluoromethyl)benzoic acid molecular structure lightbox
CAS RN: 1402232-90-9

4-(Oxan-4-yloxy)-3-(trifluoromethyl)benzoic acid

  • Product code: SSC-050738
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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 1402232-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1402232-90-9 / 4-(oxan-4-yloxy)-3-(trifluoromethyl)benzoic acid

Standard CAS: 1402232-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402232-90-9
Multi CAS
No
Molecular Formula
C13H13F3O4
Molecular Weight
290.230000
Exact Mass
290.076593
SMILES
C1COCCC1OC2=C(C=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C13H13F3O4/c14-13(15,16)10-7-8(12(17)18)1-2-11(10)20-9-3-5-19-6-4-9/h1-2,7,9H,3-6H2,(H,17,18)
InChIKey
KMEWLUVARFMJJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.87
TPSA
55.76

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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