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CAS 2093409-57-3 DBCO-PEG3-amine molecular structure lightbox
CAS RN: 2093409-57-3

DBCO-PEG3-amine

  • Product code: SSC-099170
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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 2093409-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2093409-57-3 / N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

Standard CAS: 2093409-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2093409-57-3
Multi CAS
No
Molecular Formula
C27H33N3O5
Molecular Weight
479.600000
Exact Mass
479.242021
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCN
InChI
InChI=1S/C27H33N3O5/c28-13-15-33-17-19-35-20-18-34-16-14-29-26(31)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30/h1-8H,11-21,28H2,(H,29,31)
InChIKey
ZDMKBOWJBWTBIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.81
TPSA
103.12

LogP / Solubility

WLOGP
1.84
MLOGP
1.65
XLogP3
0.7
Consensus LogP
1.4
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

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

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