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CAS 116529-90-9 Ethyl 7-chloroquinoline-2-carboxylate molecular structure lightbox
CAS RN: 116529-90-9

Ethyl 7-chloroquinoline-2-carboxylate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250529 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
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Batchno.20250531 1g Out of stock Inquiry
Batchno.20250729 250mg In stock Tianjin Inquiry
  • Product code: starshine_CAS116529-90-9
  • Purity/Analytical Methods: >99.0%
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116529-90-9 / ethyl 7-chloroquinoline-2-carboxylate

Ethyl 7-chloroquinoline-2-carboxylate | 2-Quinolinecarboxylic acid, 7-chloro-, ethyl ester | MFCD27952681

Standard CAS: 116529-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116529-90-9
Multi CAS
No
Molecular Formula
C12H10ClNO2
Molecular Weight
235.660000
Exact Mass
235.040006
SMILES
CCOC(=O)C1=NC2=C(C=CC(=C2)Cl)C=C1
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)10-6-4-8-3-5-9(13)7-11(8)14-10/h3-7H,2H2,1H3
InChIKey
DTHLOZLLCPGOOR-UHFFFAOYSA-N
Synonyms
Ethyl 7-chloroquinoline-2-carboxylate 2-Quinolinecarboxylic acid, 7-chloro-, ethyl ester MFCD27952681 SCHEMBL27613559 Ethyl7-chloroquinoline-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.71
TPSA
39.19

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.98

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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