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CAS 415697-58-4 (2-(N-(4,5-dimethylisoxazol-3-yl)-N-(methoxymethyl)sulfamoyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 415697-58-4

(2-(N-(4,5-dimethylisoxazol-3-yl)-N-(methoxymethyl)sulfamoyl)phenyl)boronic acid

  • Product code: SSC-149973
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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: 5g
  • 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 415697-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

415697-58-4 / [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]boronic acid

Standard CAS: 415697-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
415697-58-4
Multi CAS
No
Molecular Formula
BC13H17N2O6S
Molecular Weight
340.200000
Exact Mass
340.090038
InChI
InChI=1S/C13H17BN2O6S/c1-9-10(2)22-15-13(9)16(8-21-3)23(19,20)12-7-5-4-6-11(12)14(17)18/h4-7,17-18H,8H2,1-3H3
InChIKey
XTSDSAAYFBVLJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
83.79
TPSA
113.1

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.19
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

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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