![CAS 733044-96-7 2-(2-BROMO-PHENYL)-5-CHLOROMETHYL-[1,3,4]OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3325690.gif)
CAS RN: 733044-96-7
2-(2-BROMO-PHENYL)-5-CHLOROMETHYL-[1,3,4]OXADIAZOLE
- Product code: SSC-182777
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
733044-96-7 / 2-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
Basic Information
CAS
733044-96-7
Multi CAS
No
Molecular Formula
C9H6BRCLN2O
Molecular Weight
273.510000
Exact Mass
271.935200
InChI
InChI=1S/C9H6BrClN2O/c10-7-4-2-1-3-6(7)9-13-12-8(5-11)14-9/h1-4H,5H2
InChIKey
KIMSKBWHIMTWFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.99
TPSA
38.92
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
2.5
Consensus LogP
2.87
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.09
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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