![CAS 21314-17-0 4-HYDROXY-1-PHENYLPYRAZOLO[3,4-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21314-17-0.gif)
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 | Shenzhen | Inquiry |
21314-17-0 / 1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Basic Information
CAS
21314-17-0
Multi CAS
No
Molecular Formula
C11H8N4O
Molecular Weight
212.210000
Exact Mass
212.069811
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey
GDZQGHGCKKWNAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.49
TPSA
63.57
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1.6
Consensus LogP
1.23
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.23
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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