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CAS 1014717-10-2 2-Pyridinylboronic acid tri(hydroxymethyl)ethane ester lithium salt molecular structure lightbox
CAS RN: 1014717-10-2

2-Pyridinylboronic acid tri(hydroxymethyl)ethane ester lithium salt

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 100mg In stock Shanghai Inquiry
Batchno.20250504 1g In stock Shanghai Inquiry
Batchno.20260501 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260620 5g In stock Shanghai Inquiry
  • Product code: SSC-002309
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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: 0.25g
  • 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 1014717-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1014717-10-2 / lithium 2-(4-methyl-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octan-1-yl)pyridine

Lithium 4-methyl-1-(pyridin-2-yl)-2,6,7-trioxa-1-borabicyclo[2.2.2]octan-1-uide | MFCD16038156 | lithium;2-(4-methyl-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octan-1-yl)pyridine

Standard CAS: 1014717-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1014717-10-2
Multi CAS
No
Molecular Formula
C10H13BLiNO3
Molecular Weight
213.000000
Exact Mass
213.114852
SMILES
[Li+].[B-]12(OCC(CO1)(CO2)C)C3=CC=CC=N3
InChI
InChI=1S/C10H13BNO3.Li/c1-10-6-13-11(14-7-10,15-8-10)9-4-2-3-5-12-9;/h2-5H,6-8H2,1H3;/q-1;+1
InChIKey
KSFVHIWNJJNCHR-UHFFFAOYSA-N
Synonyms
Lithium 4-methyl-1-(pyridin-2-yl)-2,6,7-trioxa-1-borabicyclo[2.2.2]octan-1-uide MFCD16038156 lithium;2-(4-methyl-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octan-1-yl)pyridine Lithium 2-(4-methyl-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octan-1-yl)pyridine Borate(1-), [2-[(hydroxy-kappaO)methyl]-2-methyl-1,3-propanediolato(3-)-kappaO1,kappaO3]-2-pyridinyl-, lithium (1:1), (T-4)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.59
TPSA
40.58

LogP / Solubility

WLOGP
-2.69
MLOGP
-2.36
XLogP3
-2.69
Consensus LogP
-2.58
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.63
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.06
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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