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 |
99067-15-9 / 4-bromo-2-(1H-pyrazol-5-yl)phenol
Basic Information
CAS
99067-15-9
Multi CAS
No
Molecular Formula
BC9H7ORn2
Molecular Weight
239.070000
Exact Mass
237.974180
InChI
InChI=1S/C9H7BrN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
InChIKey
PNIKRSVKWZRJOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.39
TPSA
48.91
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
