CAS RN: 154016-50-9
Isoxazole, 3-(bromomethyl)-5-phenyl-
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.20250924 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS154016-50-9
- Purity/Analytical Methods: >99.0%
154016-50-9 / 3-(bromomethyl)-5-phenyl-1,2-oxazole
Basic Information
CAS
154016-50-9
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)CBr
InChI
InChI=1S/C10H8BrNO/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
NEBKJFRUXVPDFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.57
TPSA
26.03
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.9
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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