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CAS 104092-54-8 ETHYL 7-CHLOROCINNOLINE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 104092-54-8

ETHYL 7-CHLOROCINNOLINE-3-CARBOXYLATE

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  • Product code: starshine_CAS104092-54-8
  • Purity/Analytical Methods: >99.0%
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104092-54-8 / ethyl 7-chlorocinnoline-3-carboxylate

ETHYL 7-CHLOROCINNOLINE-3-CARBOXYLATE | DTXSID90613769 | RefChem:344641

Standard CAS: 104092-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104092-54-8
Multi CAS
No
Molecular Formula
C11H9ClN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
CCOC(=O)C1=NN=C2C=C(C=CC2=C1)Cl
InChI
InChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-5-7-3-4-8(12)6-9(7)13-14-10/h3-6H,2H2,1H3
InChIKey
PHDNOFTVHXOAJB-UHFFFAOYSA-N
Synonyms
ETHYL 7-CHLOROCINNOLINE-3-CARBOXYLATE DTXSID90613769 RefChem:344641 DTXCID30564524 Ethyl7-chlorocinnoline-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.5
TPSA
52.08

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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