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CAS 2038-15-5 2,3-Dimethylbenzothiazolium Methyl Sulfate molecular structure lightbox
CAS RN: 2038-15-5

2,3-Dimethylbenzothiazolium Methyl Sulfate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260310 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2038-15-5
  • Purity/Analytical Methods: >99.0%
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2038-15-5 / 2,3-dimethyl-1,3-benzothiazol-3-ium;methyl sulfate

Standard CAS: 2038-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2038-15-5
Multi CAS
No
Molecular Formula
C10H13NO4S2
Molecular Weight
275.300000
Exact Mass
275.028600
SMILES
CC1=[N+](C2=CC=CC=C2S1)C.COS(=O)(=O)[O-]
InChI
InChI=1S/C9H10NS.CH4O4S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5-6(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
SJGPSJRZYHPVKB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
64.44
TPSA
70.31

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
1.13
Consensus LogP
1.09
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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