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CAS 1350475-42-1 1-tert-butyl 4-methyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate molecular structure lightbox
CAS RN: 1350475-42-1

1-tert-butyl 4-methyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate

  • Product code: SSC-042910
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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: ≥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 1350475-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1350475-42-1 / 1-O-tert-butyl 4-O-methyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate

Standard CAS: 1350475-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350475-42-1
Multi CAS
No
Molecular Formula
C14H22N2O4
Molecular Weight
282.340000
Exact Mass
282.157957
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CC#N)C(=O)OC
InChI
InChI=1S/C14H22N2O4/c1-13(2,3)20-12(18)16-9-6-14(5-8-15,7-10-16)11(17)19-4/h5-7,9-10H2,1-4H3
InChIKey
UQRMOFVFJWSNEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.72
TPSA
79.63

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
1
Consensus LogP
1.65
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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