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CAS 103514-53-0 4-Hydroxy-6-nitro-quinoline-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 103514-53-0

4-Hydroxy-6-nitro-quinoline-3-carboxylic acid ethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS103514-53-0
  • Purity/Analytical Methods: >99.0%
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103514-53-0 / ethyl 6-nitro-4-oxo-1H-quinoline-3-carboxylate

ethyl 4-hydroxy-6-nitroquinoline-3-carboxylate | Ethyl 6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate | ethyl 6-nitro-4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 103514-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103514-53-0
Multi CAS
No
Molecular Formula
C12H10N2O5
Molecular Weight
262.220000
Exact Mass
262.058971
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-4-3-7(14(17)18)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,13,15)
InChIKey
DBJCDCSZGDONQQ-UHFFFAOYSA-N
Synonyms
ethyl 4-hydroxy-6-nitroquinoline-3-carboxylate Ethyl 6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate ethyl 6-nitro-4-oxo-1H-quinoline-3-carboxylate 3-quinolinecarboxylic acid, 4-hydroxy-6-nitro-, ethyl ester 6-Nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester

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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