CAS RN: 171672-98-3
3-Pyridazinecarboxylicacid,1-ethyl-1,6-dihydro-6-oxo-(9CI)
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.20260224 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS171672-98-3
- Purity/Analytical Methods: >99.0%
171672-98-3 / 1-ethyl-6-oxopyridazine-3-carboxylic acid
Basic Information
CAS
171672-98-3
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
CCN1C(=O)C=CC(=N1)C(=O)O
InChI
InChI=1S/C7H8N2O3/c1-2-9-6(10)4-3-5(8-9)7(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKey
YPGQZFBTZKRELK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.13
TPSA
72.19
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.2
Consensus LogP
-0.09
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
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)
-3.77
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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