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CAS 13506-83-7 Boronic acid, 1,2-phenylenebis- (9CI) molecular structure lightbox
CAS RN: 13506-83-7

Boronic acid, 1,2-phenylenebis- (9CI)

  • Product code: SSC-042945
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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: 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 13506-83-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

13506-83-7 / (2-boronophenyl)boronic acid

Standard CAS: 13506-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13506-83-7
Multi CAS
No
Molecular Formula
C6H8B2O4
Molecular Weight
165.750000
Exact Mass
166.060869
SMILES
B(C1=CC=CC=C1B(O)O)(O)O
InChI
InChI=1S/C6H8B2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9-12H
InChIKey
ZKRVXVDQQOVOIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
46.09
TPSA
80.92

LogP / Solubility

WLOGP
-2.95
MLOGP
-2.6
XLogP3
-2.95
Consensus LogP
-2.83
Log S (ESOL)
0.76
Class (ESOL)
Highly soluble
Log S (Ali)
1.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.47
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.83

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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