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CAS 96-84-4 ALPHA-ETHYL-3-HYDROXY-2,4,6-TRIIODOHYDROCINNAMIC ACID molecular structure lightbox
CAS RN: 96-84-4

ALPHA-ETHYL-3-HYDROXY-2,4,6-TRIIODOHYDROCINNAMIC ACID

  • Product code: SSC-211798
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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: ≥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 96-84-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

96-84-4 / 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid

Standard CAS: 96-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96-84-4
Multi CAS
No
Molecular Formula
C11H11I3O3
Molecular Weight
571.920000
Exact Mass
571.784200
InChI
InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
InChIKey
GOIQOQCNFWYSTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
91.38
TPSA
57.53

LogP / Solubility

WLOGP
3.86
MLOGP
3.44
XLogP3
4.2
Consensus LogP
3.83
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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