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CAS 194805-04-4 3-Quinolinecarboxylic acid,7-bromo-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester molecular structure lightbox
CAS RN: 194805-04-4

3-Quinolinecarboxylic acid,7-bromo-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250616 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS194805-04-4
  • Purity/Analytical Methods: >99.0%
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194805-04-4 / ethyl 7-bromo-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate

Standard CAS: 194805-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194805-04-4
Multi CAS
No
Molecular Formula
C16H16BrNO3
Molecular Weight
350.210000
Exact Mass
349.031360
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2C)Br)C3CC3
InChI
InChI=1S/C16H16BrNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10H,3-5H2,1-2H3
InChIKey
NSAIANPWRHILKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
84.87
TPSA
48.3

LogP / Solubility

WLOGP
3.58
MLOGP
3.17
XLogP3
3.7
Consensus LogP
3.48
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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