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CAS 1487500-62-8 METHYL 1-(METHYLSULFONYL)PYRROLIDINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 1487500-62-8

METHYL 1-(METHYLSULFONYL)PYRROLIDINE-2-CARBOXYLATE

  • Product code: SSC-058945
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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: 5g
  • 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 1487500-62-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1487500-62-8 / methyl 1-methylsulfonylpyrrolidine-2-carboxylate

Standard CAS: 1487500-62-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1487500-62-8
Multi CAS
No
Molecular Formula
C7H13NO4S
Molecular Weight
207.250000
Exact Mass
207.056529
SMILES
COC(=O)C1CCCN1S(=O)(=O)C
InChI
InChI=1S/C7H13NO4S/c1-12-7(9)6-4-3-5-8(6)13(2,10)11/h6H,3-5H2,1-2H3
InChIKey
IRLDTDIFEQDIND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.59
TPSA
63.68

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.37
Consensus LogP
-0.26
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.28

Drug-likeness / Medicinal Chemistry

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

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