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CAS 57275-83-9 (2-oxopyrrolidin-1-yl)acetonitrile molecular structure lightbox
CAS RN: 57275-83-9

(2-oxopyrrolidin-1-yl)acetonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS57275-83-9
  • Purity/Analytical Methods: >99.0%
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57275-83-9 / 2-(2-oxopyrrolidin-1-yl)acetonitrile

Standard CAS: 57275-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57275-83-9
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
InChI
InChI=1S/C6H8N2O/c7-3-5-8-4-1-2-6(8)9/h1-2,4-5H2
InChIKey
FQUDPVDIXKVBNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.43
TPSA
44.1

LogP / Solubility

WLOGP
0.13
MLOGP
0.11
XLogP3
-0.5
Consensus LogP
-0.09
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very 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)
-3.38

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

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