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CAS 2228857-34-7 Azadibenzocyclooctyne-PEG1-N-hydroxysuccinimidyl ester molecular structure lightbox
CAS RN: 2228857-34-7

Azadibenzocyclooctyne-PEG1-N-hydroxysuccinimidyl ester

Product Availability

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260403 10mg In stock Inquiry
Batchno.20250626 250mg In stock Inquiry
Batchno.20250130 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250928 100mg In stock Shanghai Inquiry
Batchno.20260615 1g In stock Shanghai Inquiry
Batchno.20260521 250mg In stock Shanghai Inquiry
Batchno.20260601 25mg In stock Shanghai Inquiry
Batchno.20250102 50mg In stock Shanghai Inquiry
  • Product code: SSC-108183
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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: 0.1g
  • Available purity: ＞97%
  • 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 2228857-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Hong Kong Inquiry

2228857-34-7 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]propanoate

Standard CAS: 2228857-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2228857-34-7
Multi CAS
No
Molecular Formula
C28H27N3O7
Molecular Weight
517.500000
Exact Mass
517.184900
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C28H27N3O7/c32-24(29-16-18-37-17-15-28(36)38-31-26(34)13-14-27(31)35)11-12-25(33)30-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)30/h1-8H,11-19H2,(H,29,32)
InChIKey
TYDZSBPFYBWRTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
134.91
TPSA
122.32

LogP / Solubility

WLOGP
1.84
MLOGP
1.66
XLogP3
0.8
Consensus LogP
1.43
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.57

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
4.5

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