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CAS 1457-93-8 5-METHYL-2,1,3-BENZOTHIADIAZOLE molecular structure lightbox
CAS RN: 1457-93-8

5-METHYL-2,1,3-BENZOTHIADIAZOLE

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251123 1g In stock Shanghai Inquiry
Batchno.20260324 250mg In stock Shanghai Inquiry
Batchno.20251211 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250404 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1457-93-8
  • Purity/Analytical Methods: >99.0%
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1457-93-8 / 5-methyl-2,1,3-benzothiadiazole

Standard CAS: 1457-93-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1457-93-8
Multi CAS
No
Molecular Formula
C7H6N2S
Molecular Weight
150.200000
Exact Mass
150.025169
SMILES
CC1=CC2=NSN=C2C=C1
InChI
InChI=1S/C7H6N2S/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKey
XDQJAYFCPRWDOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
42.15
TPSA
25.78

LogP / Solubility

WLOGP
2
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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