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CAS 18712-14-6 3-Methoxy-1,2-benzisothiazole 1,1-dioxide molecular structure lightbox
CAS RN: 18712-14-6

3-Methoxy-1,2-benzisothiazole 1,1-dioxide

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 100mg In stock Shanghai Inquiry
Batchno.20251217 1g In stock Shanghai Inquiry
Batchno.20250524 250mg In stock Shanghai Inquiry
Batchno.20251216 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS18712-14-6
  • Purity/Analytical Methods: >99.0%
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18712-14-6 / 3-methoxy-1,2-benzothiazole 1,1-dioxide

Standard CAS: 18712-14-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18712-14-6
Multi CAS
No
Molecular Formula
C8H7NO3S
Molecular Weight
197.210000
Exact Mass
197.014664
SMILES
COC1=NS(=O)(=O)C2=CC=CC=C21
InChI
InChI=1S/C8H7NO3S/c1-12-8-6-4-2-3-5-7(6)13(10,11)9-8/h2-5H,1H3
InChIKey
LGFRHWQFYVQIFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.17
TPSA
55.73

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.8
Consensus LogP
0.76
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

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

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