![CAS 227617-15-4 “ethyl 4-hydroxy-1-(4-Methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/227617-15-4.gif)
CAS RN: 227617-15-4
“ethyl 4-hydroxy-1-(4-Methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate”
- Product code: SSC-110903
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 | Beijing | Inquiry |
227617-15-4 / ethyl 1-[(4-methoxyphenyl)methyl]-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
Basic Information
CAS
227617-15-4
Multi CAS
No
Molecular Formula
C17H17N3O4
Molecular Weight
327.330000
Exact Mass
327.121906
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=NN2CC3=CC=C(C=C3)OC
InChI
InChI=1S/C17H17N3O4/c1-3-24-17(22)14-8-18-16-13(15(14)21)9-19-20(16)10-11-4-6-12(23-2)7-5-11/h4-9H,3,10H2,1-2H3,(H,18,21)
InChIKey
GICWVCFILQEIEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
88.41
TPSA
86.21
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
2.2
Consensus LogP
1.97
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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