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CAS 112190-03-1 4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 112190-03-1

4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester

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  • Product code: starshine_CAS112190-03-1
  • Purity/Analytical Methods: >99.0%
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112190-03-1 / ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate

ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate | DTXSID20352472 | RefChem:343907

Standard CAS: 112190-03-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112190-03-1
Multi CAS
Yes
Molecular Formula
C14H14ClNO3
Molecular Weight
279.720000
Exact Mass
279.066221
SMILES
CCOC1=CC2=C(C(=CN=C2C=C1)C(=O)OCC)Cl
InChI
InChI=1S/C14H14ClNO3/c1-3-18-9-5-6-12-10(7-9)13(15)11(8-16-12)14(17)19-4-2/h5-8H,3-4H2,1-2H3
InChIKey
SSOGSEBLCQKKNR-UHFFFAOYSA-N
Synonyms
ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate DTXSID20352472 RefChem:343907 DTXCID90303537 4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
73.88
TPSA
48.42

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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