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CAS 1958100-72-5 methyl 5-hydroxyisoquinoline-4-carboxylate molecular structure lightbox
CAS RN: 1958100-72-5

methyl 5-hydroxyisoquinoline-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1958100-72-5
  • Purity/Analytical Methods: >99.0%
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1958100-72-5 / methyl 5-hydroxyisoquinoline-4-carboxylate

Standard CAS: 1958100-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958100-72-5
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
COC(=O)C1=C2C(=CN=C1)C=CC=C2O
InChI
InChI=1S/C11H9NO3/c1-15-11(14)8-6-12-5-7-3-2-4-9(13)10(7)8/h2-6,13H,1H3
InChIKey
HHPFJBRYACXMOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.75
TPSA
59.42

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.73

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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