![CAS 1233143-48-0 2-Thia-6-azaspiro[3.3]heptane hemioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1233143-48-0.gif)
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1233143-48-0 / oxalic acid;bis(2-thia-6-azaspiro[3.3]heptane)
Basic Information
CAS
1233143-48-0
Multi CAS
No
Molecular Formula
C12H20N2O4S2
Molecular Weight
320.400000
Exact Mass
320.086449
SMILES
C1C2(CN1)CSC2.C1C2(CN1)CSC2.C(=O)(C(=O)O)O
InChI
InChI=1S/2C5H9NS.C2H2O4/c2*1-5(2-6-1)3-7-4-5;3-1(4)2(5)6/h2*6H,1-4H2;(H,3,4)(H,5,6)
InChIKey
IUOHIXFWUIKFFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
80.53
TPSA
98.66
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.16
XLogP3
-0.2
Consensus LogP
-0.19
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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