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CAS 72045-93-3 3-CHLORO-4-([5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY)ANILINE molecular structure lightbox
CAS RN: 72045-93-3

3-CHLORO-4-([5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY)ANILINE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 1g In stock Shanghai Inquiry
Batchno.20250318 250mg In stock Shanghai Inquiry
Batchno.20260511 5g In stock Shanghai Inquiry
  • Product code: SSC-181572
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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 72045-93-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

72045-93-3 / 3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline

Standard CAS: 72045-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72045-93-3
Multi CAS
No
Molecular Formula
C12H8CLF3N2O
Molecular Weight
288.650000
Exact Mass
288.027725
InChI
InChI=1S/C12H8ClF3N2O/c13-9-5-8(17)2-3-10(9)19-11-4-1-7(6-18-11)12(14,15)16/h1-6H,17H2
InChIKey
HHVIOWBCIZNCQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.18
TPSA
48.14

LogP / Solubility

WLOGP
4.13
MLOGP
3.64
XLogP3
3.5
Consensus LogP
3.76
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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