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CAS 2121515-21-5 2-Chloro-5-(trifluoromethyl)pyridine-4-boronic acid pinacol ester molecular structure lightbox
CAS RN: 2121515-21-5

2-Chloro-5-(trifluoromethyl)pyridine-4-boronic acid pinacol ester

  • Product code: SSC-101344
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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 2121515-21-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2121515-21-5 / 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

Standard CAS: 2121515-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121515-21-5
Multi CAS
No
Molecular Formula
C12H14BClF3NO2
Molecular Weight
307.500000
Exact Mass
307.075821
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2C(F)(F)F)Cl
InChI
InChI=1S/C12H14BClF3NO2/c1-10(2)11(3,4)20-13(19-10)8-5-9(14)18-6-7(8)12(15,16)17/h5-6H,1-4H3
InChIKey
RSFBRSNYUZUDAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
69.97
TPSA
31.35

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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
1.5

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