CAS RN: 2649788-76-9
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-124420
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 | Beijing | Inquiry |
2649788-76-9 / tert-butyl N-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-2-yl]carbamate
Basic Information
CAS
2649788-76-9
Multi CAS
No
Molecular Formula
C20H25BN2O4S
Molecular Weight
400.300000
Exact Mass
400.162809
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)SC(=C3C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H25BN2O4S/c1-18(2,3)25-17(24)23-16-12(11-22)15-13(9-8-10-14(15)28-16)21-26-19(4,5)20(6,7)27-21/h8-10H,1-7H3,(H,23,24)
InChIKey
KPFYQWZJXGACBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.11
TPSA
80.58
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
4.42
Consensus LogP
4.25
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 2649788-82-7 tert-Butyl (4-bromo-7-fluorobenzo[d]thiazol-2-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2649788-82-7.gif)
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