CAS RN: 58897-78-2
6-(4-METHYL-3-NITROPHENYL)-3(2H)-PYRIDAZINONE
- Product code: SSC-167246
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 | Shenzhen | Inquiry |
58897-78-2 / 3-(4-methyl-3-nitrophenyl)-1H-pyridazin-6-one
Basic Information
CAS
58897-78-2
Multi CAS
Yes
Molecular Formula
C11H9N3O3
Molecular Weight
231.210000
Exact Mass
231.064391
InChI
InChI=1S/C11H9N3O3/c1-7-2-3-8(6-10(7)14(16)17)9-4-5-11(15)13-12-9/h2-6H,1H3,(H,13,15)
InChIKey
KWNYJAXBNNWFBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.69
TPSA
88.89
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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