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CAS 1256584-73-2 2-(4-ethyl-3-iodophenyl)-2-Methylpropanoic acid molecular structure lightbox
CAS RN: 1256584-73-2

2-(4-ethyl-3-iodophenyl)-2-Methylpropanoic acid

  • Product code: SSC-030558
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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: 100g
  • 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 1256584-73-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

1256584-73-2 / 2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid

Standard CAS: 1256584-73-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1256584-73-2
Multi CAS
No
Molecular Formula
C12H15IO2
Molecular Weight
318.150000
Exact Mass
318.011680
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I
InChI
InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKey
RUVGXZCQYVEAKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.2
TPSA
37.3

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.8
Consensus LogP
3.29
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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