![CAS 1513848-14-0 Carbamic acid, N-(2-butyl-2,3-dihydro-1,3-dioxo-1H-benz[de]isoquinolin-6-yl)-, 1,2-dithiolan-4-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1513848-14-0.gif)
CAS RN: 1513848-14-0
Carbamic acid, N-(2-butyl-2,3-dihydro-1,3-dioxo-1H-benz[de]isoquinolin-6-yl)-, 1,2-dithiolan-4-yl ester
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250815 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250904 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250426 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20260322 | 5mg | In stock | Shanghai | Inquiry | |
| Batchno.20250901 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1513848-14-0
- Purity/Analytical Methods: >99.0%
1513848-14-0 / dithiolan-4-yl N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamate
Basic Information
CAS
1513848-14-0
Multi CAS
No
Molecular Formula
C20H20N2O4S2
Molecular Weight
416.500000
Exact Mass
416.086449
SMILES
CCCCN1C(=O)C2=C3C(=C(C=C2)NC(=O)OC4CSSC4)C=CC=C3C1=O
InChI
InChI=1S/C20H20N2O4S2/c1-2-3-9-22-18(23)14-6-4-5-13-16(8-7-15(17(13)14)19(22)24)21-20(25)26-12-10-27-28-11-12/h4-8,12H,2-3,9-11H2,1H3,(H,21,25)
InChIKey
MUAYCZWBPDUZKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
113.03
TPSA
75.71
LogP / Solubility
WLOGP
4.55
MLOGP
4.03
XLogP3
3.5
Consensus LogP
4.03
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
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)
-2.03
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
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