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CAS 161042-10-0 2-(2′,3′,5′-triiodobenzoyl)ethyl methacrylate molecular structure lightbox
CAS RN: 161042-10-0

2-(2′,3′,5′-triiodobenzoyl)ethyl methacrylate

  • Product code: SSC-068791
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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 161042-10-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

161042-10-0 / 2-(2-methylprop-2-enoyloxy)ethyl 2,3,5-triiodobenzoate

Standard CAS: 161042-10-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161042-10-0
Multi CAS
No
Molecular Formula
C13H11I3O4
Molecular Weight
611.940000
Exact Mass
611.779200
SMILES
CC(=C)C(=O)OCCOC(=O)C1=C(C(=CC(=C1)I)I)I
InChI
InChI=1S/C13H11I3O4/c1-7(2)12(17)19-3-4-20-13(18)9-5-8(14)6-10(15)11(9)16/h5-6H,1,3-4H2,2H3
InChIKey
NULXFDVOMMITJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
100.65
TPSA
52.6

LogP / Solubility

WLOGP
3.78
MLOGP
3.37
XLogP3
4.6
Consensus LogP
3.92
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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