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CAS 2064225-89-2 5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 2064225-89-2

5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

  • Product code: SSC-097277
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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 2064225-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2064225-89-2 / 5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

Standard CAS: 2064225-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2064225-89-2
Multi CAS
No
Molecular Formula
C12H14BBrF3NO2
Molecular Weight
351.960000
Exact Mass
351.025310
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2Br)C(F)(F)F
InChI
InChI=1S/C12H14BBrF3NO2/c1-10(2)11(3,4)20-13(19-10)7-5-9(12(15,16)17)18-6-8(7)14/h5-6H,1-4H3
InChIKey
AQNWWTZOKSUNHK-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
72.66
TPSA
31.35

LogP / Solubility

WLOGP
3.16
MLOGP
2.8
XLogP3
3.16
Consensus LogP
3.04
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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
Yes
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

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

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