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CAS 215791-95-0 tert-Butyl thiomorpholine-4-carboxylate molecular structure lightbox
CAS RN: 215791-95-0

tert-Butyl thiomorpholine-4-carboxylate

  • Product code: starshine_CAS215791-95-0
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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 215791-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

215791-95-0 / tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate

Standard CAS: 215791-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215791-95-0
Multi CAS
No
Molecular Formula
C9H17NO4S
Molecular Weight
235.300000
Exact Mass
235.087829
SMILES
CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1
InChI
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10/h4-7H2,1-3H3
InChIKey
UPIBPNFZLMUGQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.46
TPSA
63.68

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
0.3
Consensus LogP
0.51
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.69

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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