CAS RN: 1628918-63-7
2,1,3-Benzothiadiazole-5-carboxaldehyde, 4,7-dibromo-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250102 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1628918-63-7
- Purity/Analytical Methods: >99.0%
1628918-63-7 / 4,7-dibromo-2,1,3-benzothiadiazole-5-carbaldehyde
Basic Information
CAS
1628918-63-7
Multi CAS
No
Molecular Formula
C7H2Br2N2OS
Molecular Weight
321.980000
Exact Mass
321.823410
SMILES
C1=C(C2=NSN=C2C(=C1C=O)Br)Br
InChI
InChI=1S/C7H2Br2N2OS/c8-4-1-3(2-12)5(9)7-6(4)10-13-11-7/h1-2H
InChIKey
YISJIWOXPVBMCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.2
TPSA
42.85
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
2.6
Consensus LogP
2.77
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1628940-31-7 [2,2′:5′,2”-Terthiophene]-5-carboxaldehyde, 5”-bromo-3′,3”-dihexyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628940-31-7.gif)
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