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CAS 957062-72-5 2-(Methoxycarbonyl)-4-pyridineboronic acid, pinacol ester molecular structure lightbox
CAS RN: 957062-72-5

2-(Methoxycarbonyl)-4-pyridineboronic acid, pinacol ester

  • Product code: SSC-211312
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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 957062-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

957062-72-5 / methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

Standard CAS: 957062-72-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957062-72-5
Multi CAS
Yes
Molecular Formula
BC13H18NO4
Molecular Weight
263.100000
Exact Mass
263.132888
InChI
InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-6-7-15-10(8-9)11(16)17-5/h6-8H,1-5H3
InChIKey
ZZABXPYOKWIHHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.29
TPSA
57.65

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-3.5

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

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