![CAS 206055-91-6 [3-(4-BROMO-PHENYL)-ISOXAZOL-5-YL]-METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206055-91-6.gif)
CAS RN: 206055-91-6
[3-(4-BROMO-PHENYL)-ISOXAZOL-5-YL]-METHANOL
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-097154
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 | Shanghai | Inquiry |
206055-91-6 / [3-(4-bromophenyl)-1,2-oxazol-5-yl]methanol
Basic Information
CAS
206055-91-6
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
C1=CC(=CC=C1C2=NOC(=C2)CO)Br
InChI
InChI=1S/C10H8BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-5,13H,6H2
InChIKey
CBTFIJPSRUYXHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.56
TPSA
46.26
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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