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CAS 849062-11-9 2-((2-CHLORO-5-(TRIFLUOROMETHYL)PHENOXY& molecular structure lightbox
CAS RN: 849062-11-9

2-((2-CHLORO-5-(TRIFLUOROMETHYL)PHENOXY&

  • Product code: SSC-192637
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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 849062-11-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

849062-11-9 / [2-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid

Standard CAS: 849062-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849062-11-9
Multi CAS
No
Molecular Formula
C14H11BCLF3O3
Molecular Weight
330.490000
Exact Mass
330.044187
InChI
InChI=1S/C14H11BClF3O3/c16-12-6-5-10(14(17,18)19)7-13(12)22-8-9-3-1-2-4-11(9)15(20)21/h1-7,20-21H,8H2
InChIKey
DNZSKCIEUYUZRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.05
TPSA
49.69

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.62
Consensus LogP
2.52
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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