![CAS 1446332-71-3 TERT-BUTYL 2-(4-CHLOROBENZO[D]THIAZOL-2-YL)ACETATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1446332-71-3.gif)
CAS RN: 1446332-71-3
TERT-BUTYL 2-(4-CHLOROBENZO[D]THIAZOL-2-YL)ACETATE
- Product code: SSC-055850
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 | Hong Kong | Inquiry |
1446332-71-3 / tert-butyl 2-(4-chloro-1,3-benzothiazol-2-yl)acetate
Basic Information
CAS
1446332-71-3
Multi CAS
No
Molecular Formula
C13H14ClNO2S
Molecular Weight
283.770000
Exact Mass
283.043378
SMILES
CC(C)(C)OC(=O)CC1=NC2=C(S1)C=CC=C2Cl
InChI
InChI=1S/C13H14ClNO2S/c1-13(2,3)17-11(16)7-10-15-12-8(14)5-4-6-9(12)18-10/h4-6H,7H2,1-3H3
InChIKey
UYTIHLQHCXVSKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.18
TPSA
39.19
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
3.8
Consensus LogP
3.67
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
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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