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CAS 1539960-58-1 8-methoxyisoquinoline-4-carboxylic acid molecular structure lightbox
CAS RN: 1539960-58-1

8-methoxyisoquinoline-4-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1539960-58-1
  • Purity/Analytical Methods: >99.0%
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1539960-58-1 / 8-methoxyisoquinoline-4-carboxylic acid

Standard CAS: 1539960-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1539960-58-1
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
COC1=CC=CC2=C(C=NC=C21)C(=O)O
InChI
InChI=1S/C11H9NO3/c1-15-10-4-2-3-7-8(10)5-12-6-9(7)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
JCSKCMNEUFYGKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.25
TPSA
59.42

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

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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