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CAS 397843-80-0 4-(BENZOYLAMINO)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 397843-80-0

4-(BENZOYLAMINO)BENZENEBORONIC ACID

  • Product code: SSC-147521
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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 397843-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

397843-80-0 / (4-benzamidophenyl)boronic acid

Standard CAS: 397843-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
397843-80-0
Multi CAS
No
Molecular Formula
BC13H12NO3
Molecular Weight
241.050000
Exact Mass
241.091023
InChI
InChI=1S/C13H12BNO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey
FWZVIUZIYYIKRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.66
TPSA
69.56

LogP / Solubility

WLOGP
0.62
MLOGP
0.55
XLogP3
0.62
Consensus LogP
0.6
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-3.75

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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