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CAS 80826-86-4 3,5-DIMETHYL-4-IODOPHENOL molecular structure lightbox
CAS RN: 80826-86-4

3,5-DIMETHYL-4-IODOPHENOL

  • Product code: SSC-189473
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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: 25g
  • 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 80826-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

80826-86-4 / 4-iodo-3,5-dimethylphenol

Standard CAS: 80826-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80826-86-4
Multi CAS
No
Molecular Formula
C8H9IO
Molecular Weight
248.060000
Exact Mass
247.969810
InChI
InChI=1S/C8H9IO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChIKey
RMJZLNUEDDXELD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.3
TPSA
20.23

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.38

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
1.5

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