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CAS 1259279-57-6 5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1259279-57-6

5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 250mg In stock Shanghai Inquiry
  • Product code: SSC-031304
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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 1259279-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1259279-57-6 / 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

Standard CAS: 1259279-57-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1259279-57-6
Multi CAS
No
Molecular Formula
C20H22BFN2O4S
Molecular Weight
416.300000
Exact Mass
416.137737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)F)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C20H22BFN2O4S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
InChIKey
NBTQILYOTKPKRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
109.17
TPSA
70.42

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
3.02
Consensus LogP
2.91
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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