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CAS 126920-72-7 2-Benzothiazolamine,4-chloro-7-methyl-(9CI) molecular structure lightbox
CAS RN: 126920-72-7

2-Benzothiazolamine,4-chloro-7-methyl-(9CI)

  • Product code: SSC-034222
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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 126920-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

126920-72-7 / 4-chloro-7-methyl-1,3-benzothiazol-2-amine

Standard CAS: 126920-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126920-72-7
Multi CAS
No
Molecular Formula
C8H7ClN2S
Molecular Weight
198.670000
Exact Mass
198.001847
SMILES
CC1=C2C(=C(C=C1)Cl)N=C(S2)N
InChI
InChI=1S/C8H7ClN2S/c1-4-2-3-5(9)6-7(4)12-8(10)11-6/h2-3H,1H3,(H2,10,11)
InChIKey
PFEQJVDKGKSNNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.78
TPSA
38.91

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-1.92

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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