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CAS 166322-31-2 6-iodo-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene(WX142284) molecular structure lightbox
CAS RN: 166322-31-2

6-iodo-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene(WX142284)

  • Product code: SSC-072603
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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 166322-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

166322-31-2 / 6-iodo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene

Standard CAS: 166322-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166322-31-2
Multi CAS
No
Molecular Formula
C14H19I
Molecular Weight
314.200000
Exact Mass
314.053150
SMILES
CC1(CCC(C2=C1C=CC(=C2)I)(C)C)C
InChI
InChI=1S/C14H19I/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3
InChIKey
ZCDMIFHZKQEGHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.57
Molar refractivity
74.45
TPSA
0.0000

LogP / Solubility

WLOGP
4.64
MLOGP
4.1
XLogP3
5.7
Consensus LogP
4.81
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

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

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