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CAS 1417422-00-4 [5-chloro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]boronic acid molecular structure lightbox
CAS RN: 1417422-00-4

[5-chloro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]boronic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-052335
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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 1417422-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1417422-00-4 / [5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]boronic acid

Standard CAS: 1417422-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417422-00-4
Multi CAS
No
Molecular Formula
C14H12BClN2O4S
Molecular Weight
350.600000
Exact Mass
350.029936
SMILES
B(C1=CN(C2=C1C=C(C=N2)Cl)S(=O)(=O)C3=CC=C(C=C3)C)(O)O
InChI
InChI=1S/C14H12BClN2O4S/c1-9-2-4-11(5-3-9)23(21,22)18-8-13(15(19)20)12-6-10(16)7-17-14(12)18/h2-8,19-20H,1H3
InChIKey
RBKQSKSGWGOASE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.33
TPSA
92.42

LogP / Solubility

WLOGP
0.91
MLOGP
0.82
XLogP3
0.91
Consensus LogP
0.88
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.21

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
2.5

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