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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
50636-57-2 / 3-(4-bromophenyl)-1H-pyridazin-6-one
Basic Information
CAS
50636-57-2
Multi CAS
Yes
Molecular Formula
BC10H7ORn2
Molecular Weight
251.080000
Exact Mass
249.974180
InChI
InChI=1S/C10H7BrN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-6H,(H,13,14)
InChIKey
SXDHLGDAZQDUBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.99
TPSA
45.75
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.69
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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