![CAS 40995-46-8 1-Methyl-1H-pyrazolo[4.3-d]pyridazin-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40995-46-8.gif)
CAS RN: 40995-46-8
1-Methyl-1H-pyrazolo[4.3-d]pyridazin-4(5H)-one
- Product code: SSC-149386
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 | Hong Kong | Inquiry |
40995-46-8 / 1-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
Basic Information
CAS
40995-46-8
Multi CAS
Yes
Molecular Formula
C6H6N4O
Molecular Weight
150.140000
Exact Mass
150.054161
InChI
InChI=1S/C6H6N4O/c1-10-5-3-7-9-6(11)4(5)2-8-10/h2-3H,1H3,(H,9,11)
InChIKey
KYHNYDPMLWCPCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.13
TPSA
63.57
LogP / Solubility
WLOGP
-0.34
MLOGP
-0.31
XLogP3
-0.6
Consensus LogP
-0.42
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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