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CAS 223576-64-5 Boronic acid, B-(5-chloro-2-benzofuranyl)- molecular structure lightbox
CAS RN: 223576-64-5

Boronic acid, B-(5-chloro-2-benzofuranyl)-

  • Product code: SSC-109025
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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: ＞97%
  • 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 223576-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

223576-64-5 / (5-chloro-1-benzofuran-2-yl)boronic acid

Standard CAS: 223576-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223576-64-5
Multi CAS
No
Molecular Formula
C8H6BClO3
Molecular Weight
196.400000
Exact Mass
196.009852
SMILES
B(C1=CC2=C(O1)C=CC(=C2)Cl)(O)O
InChI
InChI=1S/C8H6BClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
InChIKey
IODPQZJZPKMFKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.05
TPSA
53.6

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.77
Consensus LogP
0.74
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-3.37

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
1.5

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