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CAS 80466-78-0 3,5-DIMETHYL-1H-PYRAZOLE-4-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 80466-78-0

3,5-DIMETHYL-1H-PYRAZOLE-4-SULFONYL CHLORIDE

  • Product code: SSC-189295
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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 80466-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

80466-78-0 / 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

Standard CAS: 80466-78-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80466-78-0
Multi CAS
No
Molecular Formula
C5H7CLN2O2S
Molecular Weight
194.640000
Exact Mass
193.991676
InChI
InChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey
NBGSZCQLPLYKJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.1
TPSA
62.82

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.23

Drug-likeness / Medicinal Chemistry

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

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