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CAS 928657-21-0 4-(PYRROLIDINE-1-SULFONYL)PHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 928657-21-0

4-(PYRROLIDINE-1-SULFONYL)PHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-206734
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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 928657-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

928657-21-0 / 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine

Standard CAS: 928657-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
928657-21-0
Multi CAS
Yes
Molecular Formula
BC16H24NO4S
Molecular Weight
337.200000
Exact Mass
337.151910
InChI
InChI=1S/C16H24BNO4S/c1-15(2)16(3,4)22-17(21-15)13-7-9-14(10-8-13)23(19,20)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
InChIKey
CGWAPBFNKZWFBE-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
Molar refractivity
90.15
TPSA
55.84

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

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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