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CAS 69812-32-4 methyl 4-chlorosulfonyl-1-methyl-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 69812-32-4

methyl 4-chlorosulfonyl-1-methyl-pyrrole-2-carboxylate

  • Product code: SSC-179588
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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 69812-32-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

69812-32-4 / methyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

Standard CAS: 69812-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69812-32-4
Multi CAS
No
Molecular Formula
C7H8CLNO4S
Molecular Weight
237.660000
Exact Mass
236.986257
InChI
InChI=1S/C7H8ClNO4S/c1-9-4-5(14(8,11)12)3-6(9)7(10)13-2/h3-4H,1-2H3
InChIKey
BTSURNRVAKJLGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.79
TPSA
65.37

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.9
Consensus LogP
0.77
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
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)
-3.64

Drug-likeness / Medicinal Chemistry

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

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