CAS RN: 2512845-03-1
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250506 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
| Batchno.20250719 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20250321 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250203 | 250mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20250112 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2512845-03-1
- Purity/Analytical Methods: >99.0%
2512845-03-1 / 2-[4-[4-[4-(cyanomethyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetonitrile
Basic Information
CAS
2512845-03-1
Multi CAS
No
Molecular Formula
C22H14N4S
Molecular Weight
366.400000
Exact Mass
366.093918
SMILES
C1=CC(=CC=C1CC#N)C2=CC=C(C3=NSN=C23)C4=CC=C(C=C4)CC#N
InChI
InChI=1S/C22H14N4S/c23-13-11-15-1-5-17(6-2-15)19-9-10-20(22-21(19)25-27-26-22)18-7-3-16(4-8-18)12-14-24/h1-10H,11-12H2
InChIKey
QINRAGYOXRDXFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
106.92
TPSA
73.36
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
4.4
Consensus LogP
4.71
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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