![CAS 1415601-55-6 IN1699, 4,7-Dibromo-5,6-dimethoxybenzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415601-55-6.gif)
CAS RN: 1415601-55-6
IN1699, 4,7-Dibromo-5,6-dimethoxybenzo[c][1,2,5]thiadiazole
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1415601-55-6
- Purity/Analytical Methods: >99.0%
1415601-55-6 / 4,7-dibromo-5,6-dimethoxy-2,1,3-benzothiadiazole
Basic Information
CAS
1415601-55-6
Multi CAS
No
Molecular Formula
C8H6Br2N2O2S
Molecular Weight
354.020000
Exact Mass
353.849620
SMILES
COC1=C(C2=NSN=C2C(=C1OC)Br)Br
InChI
InChI=1S/C8H6Br2N2O2S/c1-13-7-3(9)5-6(12-15-11-5)4(10)8(7)14-2/h1-2H3
InChIKey
AYOXEPQOGBRDEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
65.92
TPSA
44.24
LogP / Solubility
WLOGP
3.23
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1415692-17-9 1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylMethoxy]- (benzenesulfonate)(1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415692-17-9(2).gif)