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CAS 139331-68-3 4-ETHYL-1,3-BENZOTHIAZOL-2-AMINE molecular structure lightbox
CAS RN: 139331-68-3

4-ETHYL-1,3-BENZOTHIAZOL-2-AMINE

  • Product code: SSC-049780
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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 139331-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

139331-68-3 / 4-ethyl-1,3-benzothiazol-2-amine

Standard CAS: 139331-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139331-68-3
Multi CAS
No
Molecular Formula
C9H10N2S
Molecular Weight
178.260000
Exact Mass
178.056470
SMILES
CCC1=C2C(=CC=C1)SC(=N2)N
InChI
InChI=1S/C9H10N2S/c1-2-6-4-3-5-7-8(6)11-9(10)12-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
FRKFDZPYMJEDMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.41
TPSA
38.91

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.07

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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