CAS RN: 2084812-77-9
DFPFMNGWPUTNGQ-UHFFFAOYSA-N
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 10g | Out of stock | Inquiry | |
| Batchno.20260308 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250908 | 250mg | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260619 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS2084812-77-9
- Purity/Analytical Methods: >99.0%
2084812-77-9 / 2-(3-hexyl-4-oxo-1,3-thiazolidin-2-ylidene)propanedinitrile
Basic Information
CAS
2084812-77-9
Multi CAS
No
Molecular Formula
C12H15N3OS
Molecular Weight
249.330000
Exact Mass
249.093583
SMILES
CCCCCCN1C(=O)CSC1=C(C#N)C#N
InChI
InChI=1S/C12H15N3OS/c1-2-3-4-5-6-15-11(16)9-17-12(15)10(7-13)8-14/h2-6,9H2,1H3
InChIKey
DFPFMNGWPUTNGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
66.57
TPSA
67.89
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-2.54
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
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