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CAS 1167437-28-6 2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID molecular structure lightbox
CAS RN: 1167437-28-6

2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID

  • Product code: SSC-016677
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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 1167437-28-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

1167437-28-6 / [2-chloro-5-(trifluoromethyl)-4-pyridinyl]boronic acid

(2-chloro-5-(trifluoromethyl)pyridin-4-yl)boronic acid | [2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-4-YL]BORONIC ACID | 2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID

Standard CAS: 1167437-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167437-28-6
Multi CAS
No
Molecular Formula
C6H4BClF3NO2
Molecular Weight
225.360000
Exact Mass
224.997571
SMILES
B(C1=CC(=NC=C1C(F)(F)F)Cl)(O)O
InChI
InChI=1S/C6H4BClF3NO2/c8-5-1-4(7(13)14)3(2-12-5)6(9,10)11/h1-2,13-14H
InChIKey
GBNMDZQANRHEDY-UHFFFAOYSA-N
Synonyms
(2-chloro-5-(trifluoromethyl)pyridin-4-yl)boronic acid [2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-4-YL]BORONIC ACID 2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID MFCD12964588 B-[2-CHLORO-5-(TRIFLUOROMETHYL)-4-PYRIDINYL]-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
44.07
TPSA
53.35

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
0.43
Consensus LogP
0.41
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.79

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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