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CAS 1958100-86-1 1-(3-hydroxyquinolin-7-yl)ethanone molecular structure lightbox
CAS RN: 1958100-86-1

1-(3-hydroxyquinolin-7-yl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1958100-86-1
  • Purity/Analytical Methods: >99.0%
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1958100-86-1 / 1-(3-hydroxyquinolin-7-yl)ethanone

Standard CAS: 1958100-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958100-86-1
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
CC(=O)C1=CC2=NC=C(C=C2C=C1)O
InChI
InChI=1S/C11H9NO2/c1-7(13)8-2-3-9-4-10(14)6-12-11(9)5-8/h2-6,14H,1H3
InChIKey
HVKLZBPUICSSEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.41
TPSA
50.19

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.94
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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