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CAS 1093819-50-1 1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1093819-50-1

1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester

  • Product code: SSC-010654
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1093819-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1093819-50-1 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine | 1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester | MFCD09832892

Standard CAS: 1093819-50-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1093819-50-1
Multi CAS
Yes
Molecular Formula
C12H16BN3O2
Molecular Weight
245.090000
Exact Mass
245.133557
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(NN=C3)N=C2
InChI
InChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-8-6-15-16-10(8)14-7-9/h5-7H,1-4H3,(H,14,15,16)
InChIKey
TZNNEHGHACAHPF-UHFFFAOYSA-N
Synonyms
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine 1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester MFCD09832892 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine (1H-PYRAZOLO[3,4-B]PYRIDIN-5-YL)BORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.6
TPSA
60.03

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.32

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

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