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CAS 1261871-20-8 Ethyl 8-isoquinolinecarboxylate molecular structure lightbox
CAS RN: 1261871-20-8

Ethyl 8-isoquinolinecarboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1261871-20-8
  • Purity/Analytical Methods: >99.0%
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1261871-20-8 / ethyl isoquinoline-8-carboxylate

Standard CAS: 1261871-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261871-20-8
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
CCOC(=O)C1=CC=CC2=C1C=NC=C2
InChI
InChI=1S/C12H11NO2/c1-2-15-12(14)10-5-3-4-9-6-7-13-8-11(9)10/h3-8H,2H2,1H3
InChIKey
FYQLLTRIYXXISS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.7
TPSA
39.19

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-2.24

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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