![CAS 1335150-10-1 2-[(7-Bromo-2,1,3-benzothiadiazol-4-yl)methylene]malononitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5474-jpgcontextbwfzdgvyfhjvb3r8mzc5njj8aw1hz2uvanblz3xozjevagezlzg5mjkymdmyntcznzqvqju0nzquanbnfdzizjayzmrlymfiogq2mzu1zjmxnzawyza3zmyyztzjngiymjdmytdkm2jhmjrjmtjmztiwyjc5mwu0y2jlywi.jpeg)
CAS RN: 1335150-10-1
2-[(7-Bromo-2,1,3-benzothiadiazol-4-yl)methylene]malononitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB5474
- Purity/Analytical Methods: >98.0%(GC)
1335150-10-1 / 2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)methylidene]propanedinitrile
Basic Information
CAS
1335150-10-1
Multi CAS
No
Molecular Formula
C10H3BrN4S
Molecular Weight
291.130000
Exact Mass
289.926180
SMILES
C1=C(C2=NSN=C2C(=C1)Br)C=C(C#N)C#N
InChI
InChI=1S/C10H3BrN4S/c11-8-2-1-7(3-6(4-12)5-13)9-10(8)15-16-14-9/h1-3H
InChIKey
ZNWYPDKJWGLSQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
64.32
TPSA
73.36
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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