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CAS 1951424-89-7 1951424-89-7 molecular structure lightbox
CAS RN: 1951424-89-7

1951424-89-7

  • Product code: SSC-092018
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1951424-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1951424-89-7 / 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide

Standard CAS: 1951424-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951424-89-7
Multi CAS
No
Molecular Formula
C21H37N3O6
Molecular Weight
427.500000
Exact Mass
427.268236
SMILES
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)NCCOCCOCCOCCOCC#C
InChI
InChI=1S/C21H37N3O6/c1-3-10-27-12-14-29-16-17-30-15-13-28-11-9-22-20(25)8-6-4-5-7-19-18(2)23-21(26)24-19/h1,18-19H,4-17H2,2H3,(H,22,25)(H2,23,24,26)/t18-,19+/m0/s1
InChIKey
CQSNBVBVAYQBHF-RBUKOAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.81
Rotatable bonds
19
H-bond acceptors
6
H-bond donors
3
Molar refractivity
113.12
TPSA
107.15

LogP / Solubility

WLOGP
0.82
MLOGP
0.75
Consensus LogP
0.52
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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