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CAS 1956328-33-8 7-acetylquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 1956328-33-8

7-acetylquinoline-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956328-33-8
  • Purity/Analytical Methods: >99.0%
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1956328-33-8 / 7-acetylquinoline-3-carboxylic acid

Standard CAS: 1956328-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956328-33-8
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
CC(=O)C1=CC2=NC=C(C=C2C=C1)C(=O)O
InChI
InChI=1S/C12H9NO3/c1-7(14)8-2-3-9-4-10(12(15)16)6-13-11(9)5-8/h2-6H,1H3,(H,15,16)
InChIKey
JORIAGSAUPSQET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.71
TPSA
67.26

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.4
Consensus LogP
1.81
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.52

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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