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CAS 935845-20-8 3-CHLOROSULFONYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 935845-20-8

3-CHLOROSULFONYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-207878
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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 935845-20-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

935845-20-8 / tert-butyl 3-chlorosulfonylpyrrolidine-1-carboxylate

Standard CAS: 935845-20-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
935845-20-8
Multi CAS
Yes
Molecular Formula
C9H16CLNO4S
Molecular Weight
269.750000
Exact Mass
269.048857
InChI
InChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3
InChIKey
NTBNFZSSXSSJBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.98
TPSA
63.68

LogP / Solubility

WLOGP
1.56
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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