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CAS 103441-03-8 4-ethyl-3-iodobenzoic acid molecular structure lightbox
CAS RN: 103441-03-8

4-ethyl-3-iodobenzoic acid

  • Product code: SSC-004989
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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 103441-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

103441-03-8 / 4-ethyl-3-iodobenzoic acid

4-ethyl-3-iodobenzoic acid | MFCD11110758 | 4-Ethyl-3-iodo-benzoic acid

Standard CAS: 103441-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103441-03-8
Multi CAS
No
Molecular Formula
C9H9IO2
Molecular Weight
276.070000
Exact Mass
275.964730
SMILES
CCC1=C(C=C(C=C1)C(=O)O)I
InChI
InChI=1S/C9H9IO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKey
TUAVSACXCXUOSJ-UHFFFAOYSA-N
Synonyms
4-ethyl-3-iodobenzoic acid MFCD11110758 4-Ethyl-3-iodo-benzoic acid 4-ethyl-3-iodobenzoicacid SCHEMBL7434160

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.5
TPSA
37.3

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.9
Consensus LogP
2.57
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.59

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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