![CAS 1314734-59-2 5-broMo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72566079.gif)
CAS RN: 1314734-59-2
5-broMo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
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.20250406 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1314734-59-2
- Purity/Analytical Methods: >99.0%
1314734-59-2 / 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde
Basic Information
CAS
1314734-59-2
Multi CAS
No
Molecular Formula
C12H12BrN3O2
Molecular Weight
310.150000
Exact Mass
309.011290
SMILES
C1CCOC(C1)N2C3=C(C=C(C=N3)Br)C(=N2)C=O
InChI
InChI=1S/C12H12BrN3O2/c13-8-5-9-10(7-17)15-16(12(9)14-6-8)11-3-1-2-4-18-11/h5-7,11H,1-4H2
InChIKey
YRXAXHQORNJKKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
69.46
TPSA
57.01
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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