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CAS 1340481-89-1 tert-Butyl 8-hydroxy-5-thia-2-azaspiro[3.4]octane-2-carboxylate molecular structure lightbox
CAS RN: 1340481-89-1

tert-Butyl 8-hydroxy-5-thia-2-azaspiro[3.4]octane-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1340481-89-1
  • Purity/Analytical Methods: >99.0%
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1340481-89-1 / tert-butyl 8-hydroxy-5-thia-2-azaspiro[3.4]octane-2-carboxylate

Standard CAS: 1340481-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1340481-89-1
Multi CAS
No
Molecular Formula
C11H19NO3S
Molecular Weight
245.340000
Exact Mass
245.108565
SMILES
CC(C)(C)OC(=O)N1CC2(C1)C(CCS2)O
InChI
InChI=1S/C11H19NO3S/c1-10(2,3)15-9(14)12-6-11(7-12)8(13)4-5-16-11/h8,13H,4-7H2,1-3H3
InChIKey
RJXLYDGIJVVNOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.62
TPSA
49.77

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
0.9
Consensus LogP
1.22
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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