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CAS 1020721-61-2 1-Methyl-1H-pyrazole-5-sulphonyl chloride molecular structure lightbox
CAS RN: 1020721-61-2

1-Methyl-1H-pyrazole-5-sulphonyl chloride

  • Product code: SSC-003325
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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 1020721-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1020721-61-2 / 2-methylpyrazole-3-sulfonyl chloride

1-Methyl-1H-pyrazole-5-sulfonyl chloride | DTXSID10625889 | RefChem:231534

Standard CAS: 1020721-61-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020721-61-2
Multi CAS
Yes
Molecular Formula
C4H5ClN2O2S
Molecular Weight
180.610000
Exact Mass
179.976026
SMILES
CN1C(=CC=N1)S(=O)(=O)Cl
InChI
InChI=1S/C4H5ClN2O2S/c1-7-4(2-3-6-7)10(5,8)9/h2-3H,1H3
InChIKey
OWLKLUGPVSESBX-UHFFFAOYSA-N
Synonyms
1-Methyl-1H-pyrazole-5-sulfonyl chloride DTXSID10625889 RefChem:231534 DTXCID30576642 638-975-5

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
36.25
TPSA
51.96

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
0.6
Consensus LogP
0.42
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-3.57

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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