![CAS 253273-90-4 3-[3-(BROMOMETHYL)PHENYL]-5-METHYL-1,2,4-OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253273-90-4.gif)
CAS RN: 253273-90-4
3-[3-(BROMOMETHYL)PHENYL]-5-METHYL-1,2,4-OXADIAZOLE
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.20251122 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS253273-90-4
- Purity/Analytical Methods: >99.0%
253273-90-4 / 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
Basic Information
CAS
253273-90-4
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
CC1=NC(=NO1)C2=CC=CC(=C2)CBr
InChI
InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
InChIKey
CERZNQPNTHWEAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.1
TPSA
38.92
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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