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CAS 1072945-00-6 2,6-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine molecular structure lightbox
CAS RN: 1072945-00-6

2,6-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250803 1g In stock Inquiry
Batchno.20250914 250mg In stock Inquiry
Batchno.20251012 25g In stock Inquiry
Batchno.20250910 5g In stock Inquiry
  • Product code: SSC-008772
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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 1072945-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1072945-00-6 / 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | DTXSID20660600 | RefChem:248341

Standard CAS: 1072945-00-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072945-00-6
Multi CAS
No
Molecular Formula
C11H14BF2NO2
Molecular Weight
241.040000
Exact Mass
241.108565
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N=C(C=C2)F)F
InChI
InChI=1S/C11H14BF2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
InChIKey
CLDFZDCZPCIBKO-UHFFFAOYSA-N
Synonyms
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine DTXSID20660600 RefChem:248341 DTXCID70611349 681-269-7

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.87
TPSA
31.35

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.66
Consensus LogP
1.59
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-3.01

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (16.7%): 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 (83.3%): 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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