CAS RN: 5176-14-7
3-Phenyl-2,1-benzisoxazole
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.20250108 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5176-14-7
- Purity/Analytical Methods: >99.0%
5176-14-7 / 3-phenyl-2,1-benzoxazole
Basic Information
CAS
5176-14-7
Multi CAS
No
Molecular Formula
C13H9NO
Molecular Weight
195.220000
Exact Mass
195.068414
InChI
InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H
InChIKey
HTNPXVDBSMVQMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.45
TPSA
26.03
LogP / Solubility
WLOGP
3.49
MLOGP
3.07
XLogP3
3.4
Consensus LogP
3.32
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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