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CAS 105391-33-1 Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane molecular structure lightbox
CAS RN: 105391-33-1

Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane

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4 package records3 with current stock1 grade group
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Batchno.20250525 100g In stock Inquiry
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  • Product code: ICTB1971
  • Purity/Analytical Methods: >98.0%(N)
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105391-33-1 / 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]pyrrole-2,5-dione

Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane | DTXSID6073027 | 1H-Pyrrole-2,5-dione, 1,1'-(methylenebis(2-ethyl-6-methyl-4,1-phenylene))bis-

Standard CAS: 105391-33-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105391-33-1
Multi CAS
Yes
Molecular Formula
C27H26N2O4
Molecular Weight
442.500000
Exact Mass
442.189257
SMILES
CCC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C)N3C(=O)C=CC3=O)CC)C)N4C(=O)C=CC4=O
InChI
InChI=1S/C27H26N2O4/c1-5-20-14-18(11-16(3)26(20)28-22(30)7-8-23(28)31)13-19-12-17(4)27(21(6-2)15-19)29-24(32)9-10-25(29)33/h7-12,14-15H,5-6,13H2,1-4H3
InChIKey
YNSSPVZNXLACMW-UHFFFAOYSA-N
Synonyms
Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane DTXSID6073027 1H-Pyrrole-2,5-dione, 1,1'-(methylenebis(2-ethyl-6-methyl-4,1-phenylene))bis- 1H-Pyrrole-2,5-dione, 1,1'-[methylenebis(2-ethyl-6-methyl-4,1-phenylene)]bis- RefChem:439188

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
127.19
TPSA
74.76

LogP / Solubility

WLOGP
3.88
MLOGP
3.44
XLogP3
4.4
Consensus LogP
3.91
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
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)
-2.67

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)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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