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CAS 850314-12-4 2-tert-Butyl-5-chloroisothiazol-3(2H)-one molecular structure lightbox
CAS RN: 850314-12-4

2-tert-Butyl-5-chloroisothiazol-3(2H)-one

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 100mg In stock Shanghai Inquiry
Batchno.20250404 1g In stock Shanghai Inquiry
Batchno.20260213 250mg In stock Shanghai Inquiry
  • Product code: SSC-192920
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 850314-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

850314-12-4 / 2-tert-butyl-5-chloro-1,2-thiazol-3-one

Standard CAS: 850314-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850314-12-4
Multi CAS
No
Molecular Formula
C7H10CLNOS
Molecular Weight
191.680000
Exact Mass
191.017163
InChI
InChI=1S/C7H10ClNOS/c1-7(2,3)9-6(10)4-5(8)11-9/h4H,1-3H3
InChIKey
XVHZFBOFVTZDHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.59
TPSA
22

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.24

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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