CAS RN: 1373028-76-2
2-(1-Phenyl-Ethyl)-2,3-Dihydro-Isothiazole 1,1-Dioxide
- Product code: SSC-046767
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 |
1373028-76-2 / 2-(1-phenylethyl)-3H-1,2-thiazole 1,1-dioxide
Basic Information
CAS
1373028-76-2
Multi CAS
No
Molecular Formula
C11H13NO2S
Molecular Weight
223.290000
Exact Mass
223.066700
SMILES
CC(C1=CC=CC=C1)N2CC=CS2(=O)=O
InChI
InChI=1S/C11H13NO2S/c1-10(11-6-3-2-4-7-11)12-8-5-9-15(12,13)14/h2-7,9-10H,8H2,1H3
InChIKey
WRMQGYALQVAIKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.62
TPSA
37.38
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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