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CAS 195447-72-4 2-broMo-N-(4,5-diMethylisoxazol-3-yl)benzenesulfonaMide molecular structure lightbox
CAS RN: 195447-72-4

2-broMo-N-(4,5-diMethylisoxazol-3-yl)benzenesulfonaMide

  • Product code: SSC-092187
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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: ≥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 195447-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

195447-72-4 / 2-bromo-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

Standard CAS: 195447-72-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
195447-72-4
Multi CAS
No
Molecular Formula
C11H11BrN2O3S
Molecular Weight
331.190000
Exact Mass
329.967380
SMILES
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2Br)C
InChI
InChI=1S/C11H11BrN2O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-6-4-3-5-9(10)12/h3-6H,1-2H3,(H,13,14)
InChIKey
AEHZMTLXZJYRCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.93
TPSA
72.2

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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