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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 lightbox
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

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
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%
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1513848-14-0 / dithiolan-4-yl N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamate

Standard CAS: 1513848-14-0 Multi CAS: No
Basic Information Computed Properties

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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