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CAS 1807540-88-0 Ald-Ph-PEG3-Azide molecular structure lightbox
CAS RN: 1807540-88-0

Ald-Ph-PEG3-Azide

  • Product code: SSC-082009
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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: 0.25g
  • 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 1807540-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

1807540-88-0 / N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-formylbenzamide

Standard CAS: 1807540-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807540-88-0
Multi CAS
No
Molecular Formula
C16H22N4O5
Molecular Weight
350.370000
Exact Mass
350.159020
SMILES
C1=CC(=CC=C1C=O)C(=O)NCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C16H22N4O5/c17-20-19-6-8-24-10-12-25-11-9-23-7-5-18-16(22)15-3-1-14(13-21)2-4-15/h1-4,13H,5-12H2,(H,18,22)
InChIKey
MVQMINVSTCNCLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.63
TPSA
122.62

LogP / Solubility

WLOGP
1.59
MLOGP
1.42
XLogP3
1.1
Consensus LogP
1.37
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.94
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)
-3.73

Drug-likeness / Medicinal Chemistry

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

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