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CAS 135015-64-4 2-Butylquinolin-4(1H)-One(WXC01675) molecular structure lightbox
CAS RN: 135015-64-4

2-Butylquinolin-4(1H)-One(WXC01675)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250508 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS135015-64-4
  • Purity/Analytical Methods: >99.0%
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135015-64-4 / 2-butyl-1H-quinolin-4-one

Standard CAS: 135015-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135015-64-4
Multi CAS
No
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
SMILES
CCCCC1=CC(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C13H15NO/c1-2-3-6-10-9-13(15)11-7-4-5-8-12(11)14-10/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)
InChIKey
VCANFRORCMQOFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.18
TPSA
32.86

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
3.3
Consensus LogP
2.9
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.91

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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