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CAS 1807520-99-5 DNP-PEG4-alcohol molecular structure lightbox
CAS RN: 1807520-99-5

DNP-PEG4-alcohol

  • Product code: SSC-081977
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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 1807520-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

1807520-99-5 / 2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethanol

Standard CAS: 1807520-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807520-99-5
Multi CAS
No
Molecular Formula
C14H21N3O8
Molecular Weight
359.330000
Exact Mass
359.132865
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCO
InChI
InChI=1S/C14H21N3O8/c18-4-6-24-8-10-25-9-7-23-5-3-15-13-2-1-12(16(19)20)11-14(13)17(21)22/h1-2,11,15,18H,3-10H2
InChIKey
MOPINTOOSUROKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
2
Molar refractivity
87.78
TPSA
146.23

LogP / Solubility

WLOGP
0.96
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.97
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-4.23

Drug-likeness / Medicinal Chemistry

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

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