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CAS 681812-07-7 2,6-BIS(TRIFLUOROMETHYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 681812-07-7

2,6-BIS(TRIFLUOROMETHYL)BENZENEBORONIC ACID

  • Product code: SSC-177907
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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: 0.25g, 1g, 5g
  • 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 681812-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

681812-07-7 / [2,6-bis(trifluoromethyl)phenyl]boronic acid

Standard CAS: 681812-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
681812-07-7
Multi CAS
No
Molecular Formula
BC8F6H5O2
Molecular Weight
257.930000
Exact Mass
258.028679
InChI
InChI=1S/C8H5BF6O2/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16)17/h1-3,16-17H
InChIKey
WAMPGNNEOZGBHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.27
TPSA
40.46

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.3

Drug-likeness / Medicinal Chemistry

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

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