![CAS 1258428-71-5 1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-Methylethyl)phenyl]-1-propanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258428-71-5.gif)
CAS RN: 1258428-71-5
1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-Methylethyl)phenyl]-1-propanone
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.20251227 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1258428-71-5
- Purity/Analytical Methods: >99.0%
1258428-71-5 / 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-one
Basic Information
CAS
1258428-71-5
Multi CAS
No
Molecular Formula
C29H26ClNO2
Molecular Weight
456.000000
Exact Mass
455.165207
SMILES
CC(C)(C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O
InChI
InChI=1S/C29H26ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,33H,13,17H2,1-2H3/b15-10+
InChIKey
RHXXYWBMAWLSOS-XNTDXEJSSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
136.46
TPSA
50.19
LogP / Solubility
WLOGP
7.1
MLOGP
6.28
XLogP3
6.4
Consensus LogP
6.59
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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