CAS RN: 1895477-24-3
4-Pyridazinecarboxylic acid, 3-chloro-, methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250201 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1895477-24-3
- Purity/Analytical Methods: >99.0%
1895477-24-3 / methyl 3-chloropyridazine-4-carboxylate
Basic Information
CAS
1895477-24-3
Multi CAS
No
Molecular Formula
C6H5ClN2O2
Molecular Weight
172.570000
Exact Mass
172.003955
SMILES
COC(=O)C1=C(N=NC=C1)Cl
InChI
InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-3-8-9-5(4)7/h2-3H,1H3
InChIKey
PKIMAXODJIADSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
38.38
TPSA
52.08
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.12
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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