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CAS 1150114-63-8 2-Fluoro-6-(trifluoromethyl)pyridine-3-boronic acid molecular structure lightbox
CAS RN: 1150114-63-8

2-Fluoro-6-(trifluoromethyl)pyridine-3-boronic acid

  • Product code: SSC-014717
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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 1150114-63-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1150114-63-8 / [2-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid

2-FLUORO-6-(TRIFLUOROMETHYL)PYRIDINE-3-BORONIC ACID | (2-Fluoro-6-(trifluoromethyl)pyridin-3-yl)boronic acid | MFCD12025974

Standard CAS: 1150114-63-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1150114-63-8
Multi CAS
Yes
Molecular Formula
C6H4BF4NO2
Molecular Weight
208.910000
Exact Mass
209.027121
SMILES
B(C1=C(N=C(C=C1)C(F)(F)F)F)(O)O
InChI
InChI=1S/C6H4BF4NO2/c8-5-3(7(13)14)1-2-4(12-5)6(9,10)11/h1-2,13-14H
InChIKey
JLKCXRRPVZUFJB-UHFFFAOYSA-N
Synonyms
2-FLUORO-6-(TRIFLUOROMETHYL)PYRIDINE-3-BORONIC ACID (2-Fluoro-6-(trifluoromethyl)pyridin-3-yl)boronic acid MFCD12025974 [2-fluoro-6-(trifluoromethyl)pyridin-3-yl]boronic acid (2-Fluoro-6-(trifluoromethyl)-pyridin-3-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.02
TPSA
53.35

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.07
XLogP3
-0.08
Consensus LogP
-0.08
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
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)
-4.05

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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