![CAS 331001-62-8 “2-[(4-Acetylphenyl)azo]-2-(3,4-dihydro-3,3-diMethyl-1(2H)-isoquinolinylidene)acetaMide” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/331001-62-8.gif)
CAS RN: 331001-62-8
“2-[(4-Acetylphenyl)azo]-2-(3,4-dihydro-3,3-diMethyl-1(2H)-isoquinolinylidene)acetaMide”
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250818 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250516 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250917 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260303 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250217 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS331001-62-8
- Purity/Analytical Methods: >99.0%
331001-62-8 / 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
Basic Information
CAS
331001-62-8
Multi CAS
Yes
Molecular Formula
C21H22N4O2
Molecular Weight
362.400000
Exact Mass
362.174276
InChI
InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)
InChIKey
ALJIEVIJBAJISI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
107.46
TPSA
96.91
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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