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CAS 1153041-98-5 1-benzyl-1H-pyrazole-4-sulfonyl chloride molecular structure lightbox
CAS RN: 1153041-98-5

1-benzyl-1H-pyrazole-4-sulfonyl chloride

  • Product code: SSC-015058
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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 1153041-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1153041-98-5 / 1-benzylpyrazole-4-sulfonyl chloride

1-benzyl-1H-pyrazole-4-sulfonyl chloride | RefChem:429760 | 841-538-3

Standard CAS: 1153041-98-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1153041-98-5
Multi CAS
No
Molecular Formula
C10H9ClN2O2S
Molecular Weight
256.710000
Exact Mass
256.007326
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClN2O2S/c11-16(14,15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
HGMRBJPAOYCPEM-UHFFFAOYSA-N
Synonyms
1-benzyl-1H-pyrazole-4-sulfonyl chloride RefChem:429760 841-538-3 1-benzylpyrazole-4-sulfonyl chloride MFCD12192693

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
60.81
TPSA
51.96

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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)
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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