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CAS 1084953-47-8 3-(4,4,5,5-TetraMethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoroMethyl-pyridine molecular structure lightbox
CAS RN: 1084953-47-8

3-(4,4,5,5-TetraMethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoroMethyl-pyridine

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250914 100mg In stock Shanghai Inquiry
Batchno.20260415 10g In stock Shanghai, Wuhan Inquiry
Batchno.20250114 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251223 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20251113 5g In stock Shenzhen Inquiry
  • Product code: SSC-009790
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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: 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 1084953-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1084953-47-8 / 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine | RefChem:496224 | 860-111-2

Standard CAS: 1084953-47-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1084953-47-8
Multi CAS
Yes
Molecular Formula
C12H15BF3NO2
Molecular Weight
273.060000
Exact Mass
273.114793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(F)(F)F
InChI
InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16/h5-7H,1-4H3
InChIKey
LFZDWNHGQKQVIG-UHFFFAOYSA-N
Synonyms
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine RefChem:496224 860-111-2 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine 5-TRIFLUOROMETHYLPYRIDINE-3-BORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.96
TPSA
31.35

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.68

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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