CAS RN: 109799-69-1
ethyl 4-hydroxy-8-nitroquinoline-3-carboxylate(WX130325)
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.20260620 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS109799-69-1
- Purity/Analytical Methods: >99.0%
109799-69-1 / ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
Ethyl 4-hydroxy-8-nitroquinoline-3-carboxylate | ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate | MFCD00968676
Basic Information
CAS
109799-69-1
Multi CAS
No
Molecular Formula
C12H10N2O5
Molecular Weight
262.220000
Exact Mass
262.058971
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKey
ZTAWASGMGQOLHO-UHFFFAOYSA-N
Synonyms
Ethyl 4-hydroxy-8-nitroquinoline-3-carboxylate
ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
MFCD00968676
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
Oprea1_373259
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.18
TPSA
102.3
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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