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CAS 706820-95-3 3-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 706820-95-3

3-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol ester

  • Product code: SSC-180431
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 706820-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 4 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Shenzhen Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

706820-95-3 / N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Standard CAS: 706820-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
706820-95-3
Multi CAS
No
Molecular Formula
BC16H26NO4S
Molecular Weight
339.300000
Exact Mass
339.167560
InChI
InChI=1S/C16H26BNO4S/c1-14(2,3)18-23(19,20)13-10-8-9-12(11-13)17-21-15(4,5)16(6,7)22-17/h8-11,18H,1-7H3
InChIKey
VSJNPEGKWGUNOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.23
TPSA
64.63

LogP / Solubility

WLOGP
2.06
MLOGP
1.83
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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