![CAS 13521-25-0 1,5-dihydro-4H-Pyrazolo[3,4-d]pyridazin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/13521-25-0.gif)
CAS RN: 13521-25-0
1,5-dihydro-4H-Pyrazolo[3,4-d]pyridazin-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS13521-25-0
- Purity/Analytical Methods: >99.0%
13521-25-0 / 1,5-dihydropyrazolo[4,5-d]pyridazin-4-one
Basic Information
CAS
13521-25-0
Multi CAS
No
Molecular Formula
C5H4N4O
Molecular Weight
136.110000
Exact Mass
136.038511
SMILES
C1=NNC2=C1C(=O)NN=C2
InChI
InChI=1S/C5H4N4O/c10-5-3-1-6-8-4(3)2-7-9-5/h1-2H,(H,6,8)(H,9,10)
InChIKey
RBWFEMOYMLQPAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
34.51
TPSA
74.43
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.32
XLogP3
-0.7
Consensus LogP
-0.46
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very 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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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