![CAS 296272-61-2 Tetraethyl 5′,5′,9′-trimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinoline]-2′ molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/296272-61-2.png)
CAS RN: 296272-61-2
Tetraethyl 5′,5′,9′-trimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinoline]-2′
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.20250825 | 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS296272-61-2
- Purity/Analytical Methods: >99.0%
296272-61-2 / tetraethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
Basic Information
CAS
296272-61-2
Multi CAS
No
Molecular Formula
C29H33NO8S3
Molecular Weight
619.800000
Exact Mass
619.136831
InChI
InChI=1S/C29H33NO8S3/c1-8-35-24(31)19-20(25(32)36-9-2)39-23-18(16-14-15(5)12-13-17(16)30-28(23,6)7)29(19)40-21(26(33)37-10-3)22(41-29)27(34)38-11-4/h12-14,30H,8-11H2,1-7H3
InChIKey
PIWYCAMGROPCDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
1
Molar refractivity
161.89
TPSA
117.23
LogP / Solubility
WLOGP
5.55
MLOGP
4.94
XLogP3
5.2
Consensus LogP
5.23
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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