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CAS 208245-69-6 tert-butyl 4-(methylthio)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 208245-69-6

tert-butyl 4-(methylthio)piperidine-1-carboxylate

  • Product code: SSC-097931
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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 208245-69-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

208245-69-6 / tert-butyl 4-methylsulfanylpiperidine-1-carboxylate

Standard CAS: 208245-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208245-69-6
Multi CAS
No
Molecular Formula
C11H21NO2S
Molecular Weight
231.360000
Exact Mass
231.129300
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)SC
InChI
InChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-7-5-9(15-4)6-8-12/h9H,5-8H2,1-4H3
InChIKey
RBSTYDJFVDTJPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.34
TPSA
29.54

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.18

Drug-likeness / Medicinal Chemistry

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

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