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CAS 115703-22-5 ETHYL 5-(CHLOROSULFONYL)-1H-PYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 115703-22-5

ETHYL 5-(CHLOROSULFONYL)-1H-PYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-015487
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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 115703-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

115703-22-5 / ethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate | RefChem:595593 | 958-109-2

Standard CAS: 115703-22-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115703-22-5
Multi CAS
No
Molecular Formula
C6H7ClN2O4S
Molecular Weight
238.650000
Exact Mass
237.981506
SMILES
CCOC(=O)C1=C(NN=C1)S(=O)(=O)Cl
InChI
InChI=1S/C6H7ClN2O4S/c1-2-13-6(10)4-3-8-9-5(4)14(7,11)12/h3H,2H2,1H3,(H,8,9)
InChIKey
LEQLXEAEARQQJL-UHFFFAOYSA-N
Synonyms
ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate RefChem:595593 958-109-2 MFCD08691284 ethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.58
TPSA
89.12

LogP / Solubility

WLOGP
0.51
MLOGP
0.46
XLogP3
0.8
Consensus LogP
0.59
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

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 Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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