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CAS 20687-53-0 1-(tert-butyl)pyrrolidin-2-one molecular structure lightbox
CAS RN: 20687-53-0

1-(tert-butyl)pyrrolidin-2-one

  • Product code: SSC-097416
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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: 25g
  • 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 20687-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

20687-53-0 / 1-tert-butylpyrrolidin-2-one

Standard CAS: 20687-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20687-53-0
Multi CAS
No
Molecular Formula
C8H15NO
Molecular Weight
141.210000
Exact Mass
141.115364
SMILES
CC(C)(C)N1CCCC1=O
InChI
InChI=1S/C8H15NO/c1-8(2,3)9-6-4-5-7(9)10/h4-6H2,1-3H3
InChIKey
LUVQSCCABURXJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.7
TPSA
20.31

LogP / Solubility

WLOGP
1.41
MLOGP
1.23
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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