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CAS 1520084-19-8 Tert-Butyl 3-Thia-6-Azabicyclo[3.1.1]Heptane-6-Carboxylate 3,3-Dioxide(WXC00720) molecular structure lightbox
CAS RN: 1520084-19-8

Tert-Butyl 3-Thia-6-Azabicyclo[3.1.1]Heptane-6-Carboxylate 3,3-Dioxide(WXC00720)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1520084-19-8
  • Purity/Analytical Methods: >99.0%
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1520084-19-8 / tert-butyl 3,3-dioxo-3lambda6-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate

Standard CAS: 1520084-19-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1520084-19-8
Multi CAS
No
Molecular Formula
C10H17NO4S
Molecular Weight
247.310000
Exact Mass
247.087829
SMILES
CC(C)(C)OC(=O)N1C2CC1CS(=O)(=O)C2
InChI
InChI=1S/C10H17NO4S/c1-10(2,3)15-9(12)11-7-4-8(11)6-16(13,14)5-7/h7-8H,4-6H2,1-3H3
InChIKey
ABNDLXCLZZFFSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.92
TPSA
63.68

LogP / Solubility

WLOGP
0.79
MLOGP
0.7
XLogP3
0.5
Consensus LogP
0.66
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.93
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)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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