![CAS 1361232-72-5 ethyl 5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1361232-72-5.gif)
CAS RN: 1361232-72-5
ethyl 5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
- Product code: SSC-045017
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 | Beijing | Inquiry |
1361232-72-5 / ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
Basic Information
CAS
1361232-72-5
Multi CAS
No
Molecular Formula
C16H13F2N3O2
Molecular Weight
317.290000
Exact Mass
317.097583
SMILES
CCOC(=O)C1=NN(C2=C1C=C(C=N2)F)CC3=CC=CC=C3F
InChI
InChI=1S/C16H13F2N3O2/c1-2-23-16(22)14-12-7-11(17)8-19-15(12)21(20-14)9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3
InChIKey
RTHPGICSOWFJBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
78.94
TPSA
57.01
LogP / Solubility
WLOGP
2.93
MLOGP
2.6
XLogP3
3.2
Consensus LogP
2.91
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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