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CAS 4931-70-8 N-OCTYL L-2-PYRROLIDONE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 4931-70-8

N-OCTYL L-2-PYRROLIDONE-5-CARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4931-70-8
  • Purity/Analytical Methods: >99.0%
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4931-70-8 / octyl (2S)-5-oxopyrrolidine-2-carboxylate

Standard CAS: 4931-70-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4931-70-8
Multi CAS
Yes
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
InChI
InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-10-17-13(16)11-8-9-12(15)14-11/h11H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
InChIKey
SXDPDVGGPOQXTM-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.5
TPSA
55.4

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
3
Consensus LogP
2.36
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.65

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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