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CAS 57116-45-7 Pentaerythritol tris[3-(1-aziridinyl)propionate] molecular structure lightbox
CAS RN: 57116-45-7

Pentaerythritol tris[3-(1-aziridinyl)propionate]

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250726 5g / 10g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei, Chongqing 5-7 business days Inquiry
  • Product code: SSC-165223
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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: 100g
  • 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 57116-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

57116-45-7 / [2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate

Standard CAS: 57116-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57116-45-7
Multi CAS
Yes
Molecular Formula
C20H33N3O7
Molecular Weight
427.500000
Exact Mass
427.231850
InChI
InChI=1S/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2
InChIKey
KAPCRJOPWXUMSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.85
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
1
Molar refractivity
105.57
TPSA
108.16

LogP / Solubility

WLOGP
-1.29
MLOGP
-1.11
XLogP3
-1.4
Consensus LogP
-1.27
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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