![CAS 1086064-44-9 5-bromo-1,2-dihydro-3H-Pyrazolo[3,4-b]pyridin-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086064-44-9.gif)
CAS RN: 1086064-44-9
5-bromo-1,2-dihydro-3H-Pyrazolo[3,4-b]pyridin-3-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1086064-44-9
- Purity/Analytical Methods: >99.0%
1086064-44-9 / 5-bromo-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
5-bromo-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one | 5-bromo-1H,2H,3H-pyrazolo(3,4-b)pyridin-3-one | RefChem:532855
Basic Information
CAS
1086064-44-9
Multi CAS
Yes
Molecular Formula
C6H4BrN3O
Molecular Weight
214.020000
Exact Mass
212.953770
SMILES
C1=C(C=NC2=C1C(=O)NN2)Br
InChI
InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)9-10-6(4)11/h1-2H,(H2,8,9,10,11)
InChIKey
QTBJQRPVGPXKJW-UHFFFAOYSA-N
Synonyms
5-bromo-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
5-bromo-1H,2H,3H-pyrazolo(3,4-b)pyridin-3-one
RefChem:532855
861-323-8
5-bromo-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.41
TPSA
61.54
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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