CAS RN: 161373-46-2
4-Amino-6-chlorocinnoline-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINA905586
161373-46-2 / 4-amino-6-chlorocinnoline-3-carboxylic acid
Basic Information
CAS
161373-46-2
Multi CAS
No
Molecular Formula
C9H6ClN3O2
Molecular Weight
223.610000
Exact Mass
223.014854
SMILES
C1=CC2=C(C=C1Cl)C(=C(N=N2)C(=O)O)N
InChI
InChI=1S/C9H6ClN3O2/c10-4-1-2-6-5(3-4)7(11)8(9(14)15)13-12-6/h1-3H,(H2,11,12)(H,14,15)
InChIKey
HAKAGWNOVFLFAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.92
TPSA
89.1
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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