CAS RN: 1438416-21-7
Cravatt Reagent
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260128 | 100mg | Out of stock | Inquiry | ||
| Batchno.20251122 | 250mg | Out of stock | Inquiry | ||
| Batchno.20250705 | 25mg | In stock | Wuhan | Inquiry | |
| Batchno.20251001 | 25mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20260626 | 50mg | In stock | Wuhan | Inquiry |
- Product code: starshine_CAS1438416-21-7
- Purity/Analytical Methods: >99.0%
1438416-21-7 / (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
Basic Information
CAS
1438416-21-7
Multi CAS
No
Molecular Formula
C22H21Cl2N3O4
Molecular Weight
462.300000
Exact Mass
461.090912
SMILES
C1CC(=O)N(C1=O)OC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21Cl2N3O4/c23-17-5-1-15(2-6-17)21(16-3-7-18(24)8-4-16)25-11-13-26(14-12-25)22(30)31-27-19(28)9-10-20(27)29/h1-8,21H,9-14H2
InChIKey
BEADRWVIFHOSGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
115.46
TPSA
70.16
LogP / Solubility
WLOGP
3.9
MLOGP
3.46
XLogP3
3.5
Consensus LogP
3.62
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.38
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
Yes
Log Kp (skin permeation)
-2.77
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
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 1438644-82-6 “2-[3-[1,1-Dimethyl-3-(4-sulfobutyl)-1,3-dihydro-benzo[e]indol-2-ylidene]-propenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium hydroxide, inner salt, sodium salt” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1438644-82-6.gif)
