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CAS 126623-65-2 4-Bromo-2-tert-butyl-1,1-dioxo-1,2-dihydroisothiazol-3-one molecular structure lightbox
CAS RN: 126623-65-2

4-Bromo-2-tert-butyl-1,1-dioxo-1,2-dihydroisothiazol-3-one

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg Out of stock Inquiry
Batchno.20260222 100mg Out of stock 8-10 business days Inquiry
Batchno.20260701 250mg Out of stock Inquiry
Batchno.20250319 50mg Out of stock Inquiry
  • Product code: starshine_CAS126623-65-2
  • Purity/Analytical Methods: >99.0%
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126623-65-2 / 4-bromo-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one

Standard CAS: 126623-65-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126623-65-2
Multi CAS
No
Molecular Formula
C7H10BrNO3S
Molecular Weight
268.130000
Exact Mass
266.956480
SMILES
CC(C)(C)N1C(=O)C(=CS1(=O)=O)Br
InChI
InChI=1S/C7H10BrNO3S/c1-7(2,3)9-6(10)5(8)4-13(9,11)12/h4H,1-3H3
InChIKey
GDUZDXFNMOFVIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.53
TPSA
54.45

LogP / Solubility

WLOGP
1.19
MLOGP
1.06
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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