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CAS 850033-50-0 (4-Methanesulfonyl-2-methylphenyl)boronic acid molecular structure lightbox
CAS RN: 850033-50-0

(4-Methanesulfonyl-2-methylphenyl)boronic acid

  • Product code: SSC-192855
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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 850033-50-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

850033-50-0 / (2-methyl-4-methylsulfonylphenyl)boronic acid

Standard CAS: 850033-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850033-50-0
Multi CAS
No
Molecular Formula
BC8H11O4S
Molecular Weight
214.050000
Exact Mass
214.047110
InChI
InChI=1S/C8H11BO4S/c1-6-5-7(14(2,12)13)3-4-8(6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
KOAZGNLBMZEAMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.11
TPSA
74.6

LogP / Solubility

WLOGP
-0.92
MLOGP
-0.81
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very 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)
-4.68

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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