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 | Hong Kong | Inquiry |
1552012-28-8 / 5-bromo-2-chloro-6-fluoro-1,3-benzoxazole
Basic Information
CAS
1552012-28-8
Multi CAS
No
Molecular Formula
C7H2BrClFNO
Molecular Weight
250.450000
Exact Mass
248.899230
SMILES
C1=C2C(=CC(=C1Br)F)OC(=N2)Cl
InChI
InChI=1S/C7H2BrClFNO/c8-3-1-5-6(2-4(3)10)12-7(9)11-5/h1-2H
InChIKey
RXRHWHIGLCGNGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
46.68
TPSA
26.03
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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)
-1.85
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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