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CAS 2112731-52-7 N-(Azido-PEG3)-N-Boc-PEG3-acid molecular structure lightbox
CAS RN: 2112731-52-7

N-(Azido-PEG3)-N-Boc-PEG3-acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-100856
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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 2112731-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2112731-52-7 / 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2112731-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-52-7
Multi CAS
No
Molecular Formula
C22H42N4O10
Molecular Weight
522.600000
Exact Mass
522.290094
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C22H42N4O10/c1-22(2,3)36-21(29)26(6-10-32-14-18-34-16-12-30-8-4-20(27)28)7-11-33-15-19-35-17-13-31-9-5-24-25-23/h4-19H2,1-3H3,(H,27,28)
InChIKey
CTQHJMLHBMSXLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.91
Rotatable bonds
24
H-bond acceptors
10
H-bond donors
1
Molar refractivity
128.99
TPSA
170.98

LogP / Solubility

WLOGP
2.11
MLOGP
1.89
XLogP3
0.6
Consensus LogP
1.53
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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