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CAS 26530-03-0 5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride molecular structure lightbox
CAS RN: 26530-03-0

5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26530-03-0
  • Purity/Analytical Methods: >99.0%
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26530-03-0 / 5-chloro-2-methyl-1,2-thiazol-3-one;hydrochloride

Standard CAS: 26530-03-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
26530-03-0
Multi CAS
Yes
Molecular Formula
C4H5CL2NOS
Molecular Weight
186.060000
Exact Mass
184.946890
InChI
InChI=1S/C4H4ClNOS.ClH/c1-6-4(7)2-3(5)8-6;/h2H,1H3;1H
InChIKey
RGVYUPIYFIVQDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.82
TPSA
22

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-2.77

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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