CAS RN: 21224-16-8
2-Benzothiazolamine,6-ethyl-(9CI)
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS21224-16-8
- Purity/Analytical Methods: >99.0%
21224-16-8 / 6-ethyl-1,3-benzothiazol-2-amine
Basic Information
CAS
21224-16-8
Multi CAS
No
Molecular Formula
C9H10N2S
Molecular Weight
178.260000
Exact Mass
178.056470
SMILES
CCC1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C9H10N2S/c1-2-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
XSDOQGXRBLPHHU-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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