CAS RN: 72680-01-4
6-Ethoxy-2(3H)-benzothiazolone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251009 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS72680-01-4
- Purity/Analytical Methods: >99.0%
72680-01-4 / 6-ethoxy-3H-1,3-benzothiazol-2-one
Basic Information
CAS
72680-01-4
Multi CAS
No
Molecular Formula
C9H9NO2S
Molecular Weight
195.240000
Exact Mass
195.035400
InChI
InChI=1S/C9H9NO2S/c1-2-12-6-3-4-7-8(5-6)13-9(11)10-7/h3-5H,2H2,1H3,(H,10,11)
InChIKey
GFNGOOZIXBRRQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.61
TPSA
42.09
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.5
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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