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CAS 1956318-19-6 methyl 6-acetylquinoline-3-carboxylate molecular structure lightbox
CAS RN: 1956318-19-6

methyl 6-acetylquinoline-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956318-19-6
  • Purity/Analytical Methods: >99.0%
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1956318-19-6 / methyl 6-acetylquinoline-3-carboxylate

Standard CAS: 1956318-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956318-19-6
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
SMILES
CC(=O)C1=CC2=CC(=CN=C2C=C1)C(=O)OC
InChI
InChI=1S/C13H11NO3/c1-8(15)9-3-4-12-10(5-9)6-11(7-14-12)13(16)17-2/h3-7H,1-2H3
InChIKey
LOGQOLSIXJZVDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.09
TPSA
56.26

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.54

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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