![CAS 2173991-75-6 3-thia-8-azabicyclo[3.2.1]octane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173991-75-6.png)
CAS RN: 2173991-75-6
3-thia-8-azabicyclo[3.2.1]octane hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 100mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2173991-75-6
- Purity/Analytical Methods: >99.0%
2173991-75-6 / 3-thia-8-azabicyclo[3.2.1]octane;hydrochloride
Basic Information
CAS
2173991-75-6
Multi CAS
No
Molecular Formula
C6H12ClNS
Molecular Weight
165.690000
Exact Mass
165.037898
SMILES
C1CC2CSCC1N2.Cl
InChI
InChI=1S/C6H11NS.ClH/c1-2-6-4-8-3-5(1)7-6;/h5-7H,1-4H2;1H
InChIKey
MUYYLRBNXKOPFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.52
TPSA
12.03
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
1.28
Consensus LogP
1.23
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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