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CAS 228728-06-1 3-Quinolinecarboxylic acid, 6-bromo-8-fluoro-4-hydroxy-, ethyl ester molecular structure lightbox
CAS RN: 228728-06-1

3-Quinolinecarboxylic acid, 6-bromo-8-fluoro-4-hydroxy-, ethyl ester

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Batchno.20260321 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS228728-06-1
  • Purity/Analytical Methods: >99.0%
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228728-06-1 / ethyl 6-bromo-8-fluoro-4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 228728-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228728-06-1
Multi CAS
No
Molecular Formula
C12H9BrFNO3
Molecular Weight
314.110000
Exact Mass
312.974980
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2F)Br
InChI
InChI=1S/C12H9BrFNO3/c1-2-18-12(17)8-5-15-10-7(11(8)16)3-6(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,16)
InChIKey
FCHJOJWIWYFVTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.18
TPSA
59.16

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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