CAS RN: 852399-70-3
N-1,3-BENZOTHIAZOL-2-YL-2-CHLORO-N-ETHYLACETAMIDE
- Product code: SSC-193538
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: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
852399-70-3 / N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethylacetamide
Basic Information
CAS
852399-70-3
Multi CAS
No
Molecular Formula
C11H11CLN2OS
Molecular Weight
254.740000
Exact Mass
254.028062
InChI
InChI=1S/C11H11ClN2OS/c1-2-14(10(15)7-12)11-13-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3
InChIKey
XHZMFHWLTWEYOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.37
TPSA
33.2
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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