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CAS 1245820-78-3 1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride molecular structure lightbox
CAS RN: 1245820-78-3

1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride

  • Product code: SSC-028560
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1245820-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1245820-78-3 / 2-ethyl-5-methylpyrazole-3-sulfonyl chloride

Standard CAS: 1245820-78-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1245820-78-3
Multi CAS
No
Molecular Formula
C6H9ClN2O2S
Molecular Weight
208.670000
Exact Mass
208.007326
SMILES
CCN1C(=CC(=N1)C)S(=O)(=O)Cl
InChI
InChI=1S/C6H9ClN2O2S/c1-3-9-6(12(7,10)11)4-5(2)8-9/h4H,3H2,1-2H3
InChIKey
QQBFNCQPUTUDPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.68
TPSA
51.96

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.3
Consensus LogP
1.15
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-3.18

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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