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CAS 122019-53-8 1-tert-Butyl 2-Methyl 3-oxopiperidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 122019-53-8

1-tert-Butyl 2-Methyl 3-oxopiperidine-1,2-dicarboxylate

  • Product code: SSC-024958
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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: 0.1g, 0.25g, 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 122019-53-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

122019-53-8 / 1-O-tert-butyl 2-O-methyl 3-oxopiperidine-1,2-dicarboxylate

Standard CAS: 122019-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122019-53-8
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)N1CCCC(=O)C1C(=O)OC
InChI
InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-5-6-8(14)9(13)10(15)17-4/h9H,5-7H2,1-4H3
InChIKey
BEKOYYXLZWEFQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
62.99
TPSA
72.91

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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