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CAS 1219371-51-3 Methyl 2-(Boc-aMino)-2-(1,1-dioxo-4-tetrahydrothiopyranyl)acetate molecular structure lightbox
CAS RN: 1219371-51-3

Methyl 2-(Boc-aMino)-2-(1,1-dioxo-4-tetrahydrothiopyranyl)acetate

  • Product code: SSC-024769
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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 1219371-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1219371-51-3 / methyl 2-(1,1-dioxothian-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Standard CAS: 1219371-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219371-51-3
Multi CAS
No
Molecular Formula
C13H23NO6S
Molecular Weight
321.390000
Exact Mass
321.124609
SMILES
CC(C)(C)OC(=O)NC(C1CCS(=O)(=O)CC1)C(=O)OC
InChI
InChI=1S/C13H23NO6S/c1-13(2,3)20-12(16)14-10(11(15)19-4)9-5-7-21(17,18)8-6-9/h9-10H,5-8H2,1-4H3,(H,14,16)
InChIKey
AMGAHYUHOCOXTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.55
TPSA
98.77

LogP / Solubility

WLOGP
0.88
MLOGP
0.79
XLogP3
1
Consensus LogP
0.89
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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