![CAS 1030253-98-5 1,4-DIOXA-9-THIA-12-AZADISPIRO[4.2.4.2]TETRADECANE-11-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5756595.gif)
CAS RN: 1030253-98-5
1,4-DIOXA-9-THIA-12-AZADISPIRO[4.2.4.2]TETRADECANE-11-CARBOXYLIC ACID
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.20250826 | 10mg / 50mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1030253-98-5
- Purity/Analytical Methods: >99.0%
1030253-98-5 / 9,12-dioxa-4-thia-1-azadispiro[4.2.48.25]tetradecane-2-carboxylic acid
1,4-Dioxa-9-thia-12-azadispiro[4.2.4.2]-tetradecane-11-carboxylic acid | MFCD06411612 | 1,4-dioxa-9-thia-12-azadispiro[4.2.4.2]tetradecane-11-carboxylic acid
Basic Information
CAS
1030253-98-5
Multi CAS
No
Molecular Formula
C11H17NO4S
Molecular Weight
259.320000
Exact Mass
259.087829
SMILES
C1CC2(CCC13NC(CS3)C(=O)O)OCCO2
InChI
InChI=1S/C11H17NO4S/c13-9(14)8-7-17-10(12-8)1-3-11(4-2-10)15-5-6-16-11/h8,12H,1-7H2,(H,13,14)
InChIKey
JBVLAMYDJYTIBB-UHFFFAOYSA-N
Synonyms
1,4-Dioxa-9-thia-12-azadispiro[4.2.4.2]-tetradecane-11-carboxylic acid
MFCD06411612
1,4-dioxa-9-thia-12-azadispiro[4.2.4.2]tetradecane-11-carboxylic acid
9,12-dioxa-4-thia-1-azadispiro[4.2.48.25]tetradecane-2-carboxylic acid
SCHEMBL31442844
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.85
TPSA
67.79
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
-1.8
Consensus LogP
-0.1
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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