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CAS 21222-61-7 Ethanone, 1-(2-amino-6-benzothiazolyl)- (9CI) molecular structure lightbox
CAS RN: 21222-61-7

Ethanone, 1-(2-amino-6-benzothiazolyl)- (9CI)

  • Product code: SSC-101377
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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: 5g
  • 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 21222-61-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

21222-61-7 / 1-(2-amino-1,3-benzothiazol-6-yl)ethanone

Standard CAS: 21222-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21222-61-7
Multi CAS
No
Molecular Formula
C9H8N2OS
Molecular Weight
192.240000
Exact Mass
192.035734
SMILES
CC(=O)C1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C9H8N2OS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3,(H2,10,11)
InChIKey
OKAQYTQTHTXQQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.04
TPSA
55.98

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.42

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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