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CAS 1753-76-0 5-METHOXY-2,1,3-BENZOTHIADIAZOLE molecular structure lightbox
CAS RN: 1753-76-0

5-METHOXY-2,1,3-BENZOTHIADIAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1753-76-0
  • Purity/Analytical Methods: >99.0%
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1753-76-0 / 5-methoxy-2,1,3-benzothiadiazole

Standard CAS: 1753-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1753-76-0
Multi CAS
No
Molecular Formula
C7H6N2OS
Molecular Weight
166.200000
Exact Mass
166.020084
SMILES
COC1=CC2=NSN=C2C=C1
InChI
InChI=1S/C7H6N2OS/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
InChIKey
XAPHRZKQDIJZDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.97
TPSA
35.01

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.53

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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