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 |
1188130-63-3 / 3-(2-bromophenyl)-2H-1,2-oxazol-5-one
3-(2-Bromophenyl)-1,2-oxazol-5-ol | 3-(2-Bromophenyl)-5-hydroxyisoxazole | 3-(2-Bromophenyl)isoxazol-5-ol
Basic Information
CAS
1188130-63-3
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
C1=CC=C(C(=C1)C2=CC(=O)ON2)Br
InChI
InChI=1S/C9H6BrNO2/c10-7-4-2-1-3-6(7)8-5-9(12)13-11-8/h1-5,11H
InChIKey
FBURDFGFPLVOBW-UHFFFAOYSA-N
Synonyms
3-(2-Bromophenyl)-1,2-oxazol-5-ol
3-(2-Bromophenyl)-5-hydroxyisoxazole
3-(2-Bromophenyl)isoxazol-5-ol
MFCD21334964
3-(2-bromophenyl)-2H-isoxazol-5-one
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.46
TPSA
46
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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