CAS RN: 27913-96-8
4-(1,1-Dioxothiomorpholino)benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250128 | 200mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: ICTD3162
- Purity/Analytical Methods: >98.0%(GC)
27913-96-8 / 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzaldehyde
Basic Information
CAS
27913-96-8
Multi CAS
No
Molecular Formula
C11H13NO3S
Molecular Weight
239.290000
Exact Mass
239.061614
InChI
InChI=1S/C11H13NO3S/c13-9-10-1-3-11(4-2-10)12-5-7-16(14,15)8-6-12/h1-4,9H,5-8H2
InChIKey
JCYZHXMHEACSIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.7
TPSA
54.45
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
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)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
