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CAS 48149-71-9 1-(2-Ethylhexyl)-3-pyrroline-2,5-dione molecular structure lightbox
CAS RN: 48149-71-9

1-(2-Ethylhexyl)-3-pyrroline-2,5-dione

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS48149-71-9
  • Purity/Analytical Methods: >99.0%
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48149-71-9 / 1-(2-ethylhexyl)pyrrole-2,5-dione

Standard CAS: 48149-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
48149-71-9
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
InChI
InChI=1S/C12H19NO2/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(13)15/h7-8,10H,3-6,9H2,1-2H3
InChIKey
VGRQUXWNVDAFES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
59.17
TPSA
37.38

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.6
Consensus LogP
2.2
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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