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CAS 90794-29-9 Ethyl 2-(2-iodophenyl)acetate molecular structure lightbox
CAS RN: 90794-29-9

Ethyl 2-(2-iodophenyl)acetate

  • Product code: SSC-203422
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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: 5g
  • Available purity: ＞97%
  • 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 90794-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

90794-29-9 / ethyl 2-(2-iodophenyl)acetate

Standard CAS: 90794-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90794-29-9
Multi CAS
No
Molecular Formula
C10H11IO2
Molecular Weight
290.100000
Exact Mass
289.980380
InChI
InChI=1S/C10H11IO2/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
InChIKey
XBKDPADMOCFNED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.5
TPSA
26.3

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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