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CAS 20198-77-0 N-ETHYLDICHLOROMALEINIMIDE molecular structure lightbox
CAS RN: 20198-77-0

N-ETHYLDICHLOROMALEINIMIDE

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Batchno.20260630 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20198-77-0
  • Purity/Analytical Methods: >99.0%
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20198-77-0 / 3,4-dichloro-1-ethylpyrrole-2,5-dione

Standard CAS: 20198-77-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20198-77-0
Multi CAS
No
Molecular Formula
C6H5Cl2NO2
Molecular Weight
194.010000
Exact Mass
192.969734
SMILES
CCN1C(=O)C(=C(C1=O)Cl)Cl
InChI
InChI=1S/C6H5Cl2NO2/c1-2-9-5(10)3(7)4(8)6(9)11/h2H2,1H3
InChIKey
UNOAAQSLIJPNKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.13
TPSA
37.38

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.17
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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