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CAS 1092279-03-2 tert-butyl hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide molecular structure lightbox
CAS RN: 1092279-03-2

tert-butyl hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

  • Product code: SSC-010299
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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 1092279-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1092279-03-2 / tert-butyl 6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxylate

tert-butyl hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide | MFCD11107802 | tert-butyl 6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxylate

Standard CAS: 1092279-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092279-03-2
Multi CAS
No
Molecular Formula
C11H20N2O4S
Molecular Weight
276.350000
Exact Mass
276.114378
SMILES
CC(C)(C)OC(=O)N1CCNC2C1CS(=O)(=O)C2
InChI
InChI=1S/C11H20N2O4S/c1-11(2,3)17-10(14)13-5-4-12-8-6-18(15,16)7-9(8)13/h8-9,12H,4-7H2,1-3H3
InChIKey
KOZDDZXSEPRNPZ-UHFFFAOYSA-N
Synonyms
tert-butyl hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide MFCD11107802 tert-butyl 6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxylate tert-butyl 6,6-dioxo-octahydro-6??-thieno[3,4-b]pyrazine-1-carboxylate thieno[3,4-b]pyrazine-1(2H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, 6,6-dioxide

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.17
TPSA
75.71

LogP / Solubility

WLOGP
-0.01
XLogP3
-0.3
Consensus LogP
-0.1
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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