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CAS 170698-90-5 4-Iodododecyl benzene molecular structure lightbox
CAS RN: 170698-90-5

4-Iodododecyl benzene

  • Product code: SSC-075145
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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 170698-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

170698-90-5 / 1-dodecyl-4-iodobenzene

Standard CAS: 170698-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170698-90-5
Multi CAS
No
Molecular Formula
C18H29I
Molecular Weight
372.300000
Exact Mass
372.131400
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)I
InChI
InChI=1S/C18H29I/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12H2,1H3
InChIKey
YGIPEPBPLKBCLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
Molar refractivity
94.71
TPSA
0.0000

LogP / Solubility

WLOGP
6.75
MLOGP
5.96
XLogP3
9.4
Consensus LogP
7.37
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.2

Drug-likeness / Medicinal Chemistry

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

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