CAS RN: 115607-61-9
3-butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS115607-61-9
- Purity/Analytical Methods: >99.0%
115607-61-9 / 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline | DTXSID40151146 | RefChem:93317
Basic Information
CAS
115607-61-9
Multi CAS
No
Molecular Formula
C21H22N2O2
Molecular Weight
334.400000
Exact Mass
334.168128
SMILES
CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OC
InChI
InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKey
MAVJDLHBPIXVJL-UHFFFAOYSA-N
Synonyms
3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
DTXSID40151146
RefChem:93317
DTXCID8073637
SKF96067
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102
TPSA
51.22
LogP / Solubility
WLOGP
5.28
MLOGP
4.66
XLogP3
5.1
Consensus LogP
5.01
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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