![CAS 1214899-76-9 Tert-Butyl 6-Bromobenzo[D]Isoxazol-3-Ylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1214899-76-9.gif)
CAS RN: 1214899-76-9
Tert-Butyl 6-Bromobenzo[D]Isoxazol-3-Ylcarbamate
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.20250705 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-023953
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 |
1214899-76-9 / tert-butyl N-(6-bromo-1,2-benzoxazol-3-yl)carbamate
Basic Information
CAS
1214899-76-9
Multi CAS
No
Molecular Formula
C12H13BrN2O3
Molecular Weight
313.150000
Exact Mass
312.010950
SMILES
CC(C)(C)OC(=O)NC1=NOC2=C1C=CC(=C2)Br
InChI
InChI=1S/C12H13BrN2O3/c1-12(2,3)17-11(16)14-10-8-5-4-7(13)6-9(8)18-15-10/h4-6H,1-3H3,(H,14,15,16)
InChIKey
JGRNGGQZMWBZTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.57
TPSA
64.36
LogP / Solubility
WLOGP
3.94
MLOGP
3.48
XLogP3
3.3
Consensus LogP
3.57
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
