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CAS 42856-49-5 1-benzyl-3-methylpyrrolidine-2,5-dione, 97%(HPLC) molecular structure lightbox
CAS RN: 42856-49-5

1-benzyl-3-methylpyrrolidine-2,5-dione, 97%(HPLC)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926844
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42856-49-5 / 1-benzyl-3-methylpyrrolidine-2,5-dione

Standard CAS: 42856-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42856-49-5
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
YXXYYYAEJRQKLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.78
TPSA
37.38

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.2
Consensus LogP
1.39
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-2.84

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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