CAS RN: 54738-70-4
MODBUWPKWKQQDO-UHFFFAOYSA-N
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250219 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-162576
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 |
54738-70-4 / 3-bromo-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Basic Information
CAS
54738-70-4
Multi CAS
Yes
Molecular Formula
BC6H5ORn4
Molecular Weight
229.030000
Exact Mass
227.964670
InChI
InChI=1S/C6H5BrN4O/c1-11-5-3(4(7)10-11)6(12)9-2-8-5/h2H,1H3,(H,8,9,12)
InChIKey
MODBUWPKWKQQDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.83
TPSA
63.57
LogP / Solubility
WLOGP
0.42
MLOGP
0.37
XLogP3
0.4
Consensus LogP
0.4
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
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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