CAS RN: 175204-24-7
6-BROMO-4,5-DIMETHYL-2,1,3-BENZOTHIADIAZOLE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260430 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS175204-24-7
- Purity/Analytical Methods: >99.0%
175204-24-7 / 6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole
Basic Information
CAS
175204-24-7
Multi CAS
No
Molecular Formula
C8H7BrN2S
Molecular Weight
243.130000
Exact Mass
241.951330
SMILES
CC1=C(C2=NSN=C2C=C1Br)C
InChI
InChI=1S/C8H7BrN2S/c1-4-5(2)8-7(3-6(4)9)10-12-11-8/h3H,1-2H3
InChIKey
GSQBGCGYACPACL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
54.59
TPSA
25.78
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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