![CAS 1367947-42-9 4-Bromo-3-methyl-benzo[d]isoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1367947-42-9.gif)
CAS RN: 1367947-42-9
4-Bromo-3-methyl-benzo[d]isoxazole
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.20250121 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-045843
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 |
1367947-42-9 / 4-bromo-3-methyl-1,2-benzoxazole
Basic Information
CAS
1367947-42-9
Multi CAS
No
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
CC1=NOC2=C1C(=CC=C2)Br
InChI
InChI=1S/C8H6BrNO/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3
InChIKey
HJTPZDBIOWXAFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
46.45
TPSA
26.03
LogP / Solubility
WLOGP
2.9
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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