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CAS 116228-41-2 4-broMo-1-tosyl-1H-pyrazole molecular structure lightbox
CAS RN: 116228-41-2

4-broMo-1-tosyl-1H-pyrazole

  • Product code: SSC-016345
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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 116228-41-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

116228-41-2 / 4-bromo-1-(4-methylphenyl)sulfonylpyrazole

4-bromo-1-tosyl-1H-pyrazole | MFCD06080375 | 4-bromo-1-(4-methylphenyl)sulfonylpyrazole

Standard CAS: 116228-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116228-41-2
Multi CAS
No
Molecular Formula
C10H9BrN2O2S
Molecular Weight
301.160000
Exact Mass
299.956810
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C=N2)Br
InChI
InChI=1S/C10H9BrN2O2S/c1-8-2-4-10(5-3-8)16(14,15)13-7-9(11)6-12-13/h2-7H,1H3
InChIKey
XRKOINRPMVFMFN-UHFFFAOYSA-N
Synonyms
4-bromo-1-tosyl-1H-pyrazole MFCD06080375 4-bromo-1-(4-methylphenyl)sulfonylpyrazole 1H-Pyrazole, 4-bromo-1-[(4-methylphenyl)sulfonyl]- 4-Bromo-1-[(4-methylbenzene)sulfonyl]pyrazole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.69
TPSA
51.96

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.5
Consensus LogP
2.21
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

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

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