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CAS 271-61-4 1,2-BENZISOTHIAZOLE molecular structure lightbox
CAS RN: 271-61-4

1,2-BENZISOTHIAZOLE

  • Product code: SSC-125859
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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 271-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

271-61-4 / 1,2-benzothiazole

Standard CAS: 271-61-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
271-61-4
Multi CAS
No
Molecular Formula
C7H5NS
Molecular Weight
135.190000
Exact Mass
135.014270
SMILES
C1=CC=C2C(=C1)C=NS2
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey
CSNIZNHTOVFARY-UHFFFAOYSA-N

Physical Properties

Physical Description
Melting point = 38 deg C; [ChemIDplus]

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
39.62
TPSA
12.89

LogP / Solubility

WLOGP
2.3
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

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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