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CAS 115607-75-5 3-Butyryl-8-Methoxyquinolin-4(1H)-one molecular structure lightbox
CAS RN: 115607-75-5

3-Butyryl-8-Methoxyquinolin-4(1H)-one

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Batchno.20260324 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS115607-75-5
  • Purity/Analytical Methods: >99.0%
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115607-75-5 / 3-butanoyl-8-methoxy-1H-quinolin-4-one

4(1H)-Quinolinone, 8-methoxy-3-(1-oxobutyl)- | DTXSID00438263 | RefChem:283700

Standard CAS: 115607-75-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115607-75-5
Multi CAS
Yes
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
SMILES
CCCC(=O)C1=CNC2=C(C1=O)C=CC=C2OC
InChI
InChI=1S/C14H15NO3/c1-3-5-11(16)10-8-15-13-9(14(10)17)6-4-7-12(13)18-2/h4,6-8H,3,5H2,1-2H3,(H,15,17)
InChIKey
ARTRQJHMQWMEQA-UHFFFAOYSA-N
Synonyms
4(1H)-Quinolinone, 8-methoxy-3-(1-oxobutyl)- DTXSID00438263 RefChem:283700 DTXCID60389085 3-butyryl-8-methoxyquinolin-4(1H)-one

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.36
TPSA
59.16

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.43

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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