![CAS 1326714-47-9 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d][1,2,3]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1326714-47-9.gif)
CAS RN: 1326714-47-9
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d][1,2,3]thiadiazole
- Product code: SSC-039458
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 | Shenzhen | Inquiry |
1326714-47-9 / 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole
Basic Information
CAS
1326714-47-9
Multi CAS
No
Molecular Formula
C12H15BN2O2S
Molecular Weight
262.140000
Exact Mass
262.094729
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)N=NS3
InChI
InChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9-10(8)18-15-14-9/h5-7H,1-4H3
InChIKey
FDNYFCBEKUDAMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
73.13
TPSA
44.24
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.91
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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