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CAS 100638-21-9 8-chloro-2H-1,4-Benzothiazin-3(4H)-one molecular structure lightbox
CAS RN: 100638-21-9

8-chloro-2H-1,4-Benzothiazin-3(4H)-one

  • Product code: SSC-001267
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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 100638-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

100638-21-9 / 8-chloro-4H-1,4-benzothiazin-3-one

8-chloro-2H-benzo[b][1,4]thiazin-3(4H)-one | 8-chloro-2H-1,4-Benzothiazin-3(4H)-one | SCHEMBL10510390

Standard CAS: 100638-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100638-21-9
Multi CAS
No
Molecular Formula
C8H6ClNOS
Molecular Weight
199.660000
Exact Mass
198.985863
SMILES
C1C(=O)NC2=C(S1)C(=CC=C2)Cl
InChI
InChI=1S/C8H6ClNOS/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4H2,(H,10,11)
InChIKey
VZPYRGUBDDMCJF-UHFFFAOYSA-N
Synonyms
8-chloro-2H-benzo[b][1,4]thiazin-3(4H)-one 8-chloro-2H-1,4-Benzothiazin-3(4H)-one SCHEMBL10510390 MFCD17212167 AKOS023561530

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.81
TPSA
29.1

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.25

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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