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CAS 850568-76-2 4-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 850568-76-2

4-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID

  • Product code: SSC-193036
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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 850568-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

850568-76-2 / [4-(diethylsulfamoyl)phenyl]boronic acid

Standard CAS: 850568-76-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-76-2
Multi CAS
Yes
Molecular Formula
BC10H16NO4S
Molecular Weight
257.120000
Exact Mass
257.089309
InChI
InChI=1S/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
InChIKey
HMGSSHUKMMHXLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.37
TPSA
77.84

LogP / Solubility

WLOGP
-0.6
MLOGP
-0.52
XLogP3
-0.6
Consensus LogP
-0.57
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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