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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
852399-60-1 / N-(3-ethylphenyl)-1,3-benzothiazol-2-amine
Basic Information
CAS
852399-60-1
Multi CAS
No
Molecular Formula
C15H14N2S
Molecular Weight
254.400000
Exact Mass
254.087770
InChI
InChI=1S/C15H14N2S/c1-2-11-6-5-7-12(10-11)16-15-17-13-8-3-4-9-14(13)18-15/h3-10H,2H2,1H3,(H,16,17)
InChIKey
XSXDEBXZYZIMOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.72
TPSA
24.92
LogP / Solubility
WLOGP
4.6
MLOGP
4.06
XLogP3
5.1
Consensus LogP
4.59
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 852399-92-9 5-(CHLOROMETHYL)-3-[4-(DIFLUOROMETHOXY)-3-METHOXYPHENYL]-1,2,4-OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3255504.gif)
