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CAS 850568-25-1 4-(PYRIDIN-2-YL)AMINOCARBONYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850568-25-1

4-(PYRIDIN-2-YL)AMINOCARBONYLPHENYLBORONIC ACID

  • Product code: SSC-193013
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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 850568-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

850568-25-1 / [4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid

Standard CAS: 850568-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850568-25-1
Multi CAS
No
Molecular Formula
BC12H11N2O3
Molecular Weight
242.040000
Exact Mass
242.086272
InChI
InChI=1S/C12H11BN2O3/c16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18/h1-8,17-18H,(H,14,15,16)
InChIKey
LEAZDTWQWNXKJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
68.46
TPSA
82.45

LogP / Solubility

WLOGP
0.01
MLOGP
0.02
XLogP3
0.01
Consensus LogP
0.01
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-4.19

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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