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CAS 131548-98-6 ethyl 4-chloro-8-nitroquinoline-3-carboxylate molecular structure lightbox
CAS RN: 131548-98-6

ethyl 4-chloro-8-nitroquinoline-3-carboxylate

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Batchno.20260512 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131548-98-6
  • Purity/Analytical Methods: >99.0%
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131548-98-6 / ethyl 4-chloro-8-nitroquinoline-3-carboxylate

Standard CAS: 131548-98-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131548-98-6
Multi CAS
No
Molecular Formula
C12H9ClN2O4
Molecular Weight
280.660000
Exact Mass
280.025085
SMILES
CCOC(=O)C1=CN=C2C(=C1Cl)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H9ClN2O4/c1-2-19-12(16)8-6-14-11-7(10(8)13)4-3-5-9(11)15(17)18/h3-6H,2H2,1H3
InChIKey
UVMXISWKXFDSGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
69.36
TPSA
82.33

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

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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