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CAS 850411-12-0 (3-Fluoro-2-(trifluoromethyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 850411-12-0

(3-Fluoro-2-(trifluoromethyl)phenyl)boronic acid

  • Product code: SSC-192954
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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: ＞97%
  • 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 850411-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

850411-12-0 / [3-fluoro-2-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 850411-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850411-12-0
Multi CAS
No
Molecular Formula
BC7F4H5O2
Molecular Weight
207.920000
Exact Mass
208.031872
InChI
InChI=1S/C7H5BF4O2/c9-5-3-1-2-4(8(13)14)6(5)7(10,11)12/h1-3,13-14H
InChIKey
BGSVFTCXIJCNOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.23
TPSA
40.46

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.62

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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